tert-butyl N-[(2R)-1-(3-fluoroazetidin-1-yl)-3-methoxy-1-oxopropan-2-yl]carbamate;3-fluoroazetidine;(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride

C24H45ClF2N4O9 — CID 159334834

IUPACtert-butyl N-[(2R)-1-(3-fluoroazetidin-1-yl)-3-methoxy-1-oxopropan-2-yl]carbamate;3-fluoroazetidine;(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
SMILESCOC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC(F)C1.COC[C@@H](NC(=O)OC(C)(C)C)C(=O)O.Cl.FC1CNC1
InChIInChI=1S/C12H21FN2O4.C9H17NO5.C3H6FN.ClH/c1-12(2,3)19-11(17)14-9(7-18-4)10(16)15-5-8(13)6-15;1-9(2,3)15-8(13)10-6(5-14-4)7(11)12;4-3-1-5-2-3;/h8-9H,5-7H2,1-4H3,(H,14,17);6H,5H2,1-4H3,(H,10,13)(H,11,12);3,5H,1-2H2;1H/t9-;6-;;/m11../s1
InChIKeyLQSKHRVYKCNCSM-IROFTXLPSA-N
MW607.09 g/mol
LogP1.67
Rot. Bonds8

About tert-butyl N-[(2R)-1-(3-fluoroazetidin-1-yl)-3-methoxy-1-oxopropan-2-yl]carbamate;3-fluoroazetidine;(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride

tert-butyl N-[(2R)-1-(3-fluoroazetidin-1-yl)-3-methoxy-1-oxopropan-2-yl]carbamate;3-fluoroazetidine;(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride (PubChem CID 159334834) has the molecular formula C24H45ClF2N4O9 and a molecular weight of 607.09 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-(3-fluoroazetidin-1-yl)-3-methoxy-1-oxopropan-2-yl]carbamate;3-fluoroazetidine;(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-(3-fluoroazetidin-1-yl)-3-methoxy-1-oxopropan-2-yl]carbamate;3-fluoroazetidine;(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
PubChem CID159334834
Molecular FormulaC24H45ClF2N4O9
Molecular Weight607.09 g/mol
Exact Mass606.28
IUPAC Nametert-butyl N-[(2R)-1-(3-fluoroazetidin-1-yl)-3-methoxy-1-oxopropan-2-yl]carbamate;3-fluoroazetidine;(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
SMILESCOC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC(F)C1.COC[C@@H](NC(=O)OC(C)(C)C)C(=O)O.Cl.FC1CNC1
InChIInChI=1S/C12H21FN2O4.C9H17NO5.C3H6FN.ClH/c1-12(2,3)19-11(17)14-9(7-18-4)10(16)15-5-8(13)6-15;1-9(2,3)15-8(13)10-6(5-14-4)7(11)12;4-3-1-5-2-3;/h8-9H,5-7H2,1-4H3,(H,14,17);6H,5H2,1-4H3,(H,10,13)(H,11,12);3,5H,1-2H2;1H/t9-;6-;;/m11../s1
InChIKeyLQSKHRVYKCNCSM-IROFTXLPSA-N
XLogP1.67
TPSA164.76 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.09
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(2R)-1-(3-fluoroazetidin-1-yl)-3-methoxy-1-oxopropan-2-yl]carbamate;3-fluoroazetidine;(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2R)-1-(3-fluoroazetidin-1-yl)-3-methoxy-1-oxopropan-2-yl]carbamate
CID 71279849
tert-butyl N-[1-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 134519750
(2S)-1-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylic acid
CID 25067881
(2R)-2-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-sulfanylpropanoic acid
CID 175033628
(2R)-5-(2-methoxyethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 13190153
tert-butyl N-[(3S)-5-fluoropiperidin-3-yl]carbamate
CID 129241023
(2S)-3-(cyclopropylmethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 70225196
3-(difluoromethoxy)-2-[[3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 90040908
tert-butyl N-[(2R)-1-(3-fluoropyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 71279861
5-(2-methoxyethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 103409961
3-carbamoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 155145120
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-(3-fluoroazetidin-1-yl)-3-methoxy-1-oxopropan-2-yl]carbamate;3-fluoroazetidine;(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride?
The IUPAC name of tert-butyl N-[(2R)-1-(3-fluoroazetidin-1-yl)-3-methoxy-1-oxopropan-2-yl]carbamate;3-fluoroazetidine;(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride (CID 159334834) is tert-butyl N-[(2R)-1-(3-fluoroazetidin-1-yl)-3-methoxy-1-oxopropan-2-yl]carbamate;3-fluoroazetidine;(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride.
What is the SMILES notation for tert-butyl N-[(2R)-1-(3-fluoroazetidin-1-yl)-3-methoxy-1-oxopropan-2-yl]carbamate;3-fluoroazetidine;(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride?
The canonical SMILES for tert-butyl N-[(2R)-1-(3-fluoroazetidin-1-yl)-3-methoxy-1-oxopropan-2-yl]carbamate;3-fluoroazetidine;(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride is COC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC(F)C1.COC[C@@H](NC(=O)OC(C)(C)C)C(=O)O.Cl.FC1CNC1.
What is the InChIKey of tert-butyl N-[(2R)-1-(3-fluoroazetidin-1-yl)-3-methoxy-1-oxopropan-2-yl]carbamate;3-fluoroazetidine;(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride?
The InChIKey is LQSKHRVYKCNCSM-IROFTXLPSA-N. The full InChI is InChI=1S/C12H21FN2O4.C9H17NO5.C3H6FN.ClH/c1-12(2,3)19-11(17)14-9(7-18-4)10(16)15-5-8(13)6-15;1-9(2,3)15-8(13)10-6(5-14-4)7(11)12;4-3-1-5-2-3;/h8-9H,5-7H2,1-4H3,(H,14,17);6H,5H2,1-4H3,(H,10,13)(H,11,12);3,5H,1-2H2;1H/t9-;6-;;/m11../s1.
What are the key properties of tert-butyl N-[(2R)-1-(3-fluoroazetidin-1-yl)-3-methoxy-1-oxopropan-2-yl]carbamate;3-fluoroazetidine;(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride?
tert-butyl N-[(2R)-1-(3-fluoroazetidin-1-yl)-3-methoxy-1-oxopropan-2-yl]carbamate;3-fluoroazetidine;(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride has a molecular weight of 607.09 g/mol, XLogP of 1.67, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-(3-fluoroazetidin-1-yl)-3-methoxy-1-oxopropan-2-yl]carbamate;3-fluoroazetidine;(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride is sourced from PubChem (CID 159334834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).