tert-butyl N-[(2S)-3-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1-oxo-1-[(3S)-oxolan-3-yl]propan-2-yl]carbamate

C18H29NO4 — CID 144719405

IUPACtert-butyl N-[(2S)-3-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1-oxo-1-[(3S)-oxolan-3-yl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1C[C@@H]2C[C@@H]2C1)C(=O)[C@H]1CCOC1
InChIInChI=1S/C18H29NO4/c1-18(2,3)23-17(21)19-15(16(20)12-4-5-22-10-12)8-11-6-13-9-14(13)7-11/h11-15H,4-10H2,1-3H3,(H,19,21)/t11?,12-,13-,14+,15-/m0/s1
InChIKeyMHYKLGUBYGIONW-OEWLLCOZSA-N
MW323.43 g/mol
LogP2.92
Rot. Bonds5

About tert-butyl N-[(2S)-3-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1-oxo-1-[(3S)-oxolan-3-yl]propan-2-yl]carbamate

tert-butyl N-[(2S)-3-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1-oxo-1-[(3S)-oxolan-3-yl]propan-2-yl]carbamate (PubChem CID 144719405) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1-oxo-1-[(3S)-oxolan-3-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1-oxo-1-[(3S)-oxolan-3-yl]propan-2-yl]carbamate
PubChem CID144719405
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Nametert-butyl N-[(2S)-3-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1-oxo-1-[(3S)-oxolan-3-yl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1C[C@@H]2C[C@@H]2C1)C(=O)[C@H]1CCOC1
InChIInChI=1S/C18H29NO4/c1-18(2,3)23-17(21)19-15(16(20)12-4-5-22-10-12)8-11-6-13-9-14(13)7-11/h11-15H,4-10H2,1-3H3,(H,19,21)/t11?,12-,13-,14+,15-/m0/s1
InChIKeyMHYKLGUBYGIONW-OEWLLCOZSA-N
XLogP2.92
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2S)-3-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1-oxo-1-[(3S)-oxolan-3-yl]propan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxolan-3-yl)propanoate
CID 169193703
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoate
CID 7168105
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-3-yl)propanoate
CID 169233574
tert-butyl (2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101268797
methyl (2R)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22812956
methyl (2R)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 59201511
(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2755927
tert-butyl (2S)-3-(dithiolan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 12042177
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetate
CID 42614608
tert-butyl N-[3-cyclobutyl-1-(dimethylamino)-1-oxopropan-2-yl]carbamate
CID 58987170
methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoic acid
CID 34178705

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1-oxo-1-[(3S)-oxolan-3-yl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1-oxo-1-[(3S)-oxolan-3-yl]propan-2-yl]carbamate (CID 144719405) is tert-butyl N-[(2S)-3-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1-oxo-1-[(3S)-oxolan-3-yl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1-oxo-1-[(3S)-oxolan-3-yl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1-oxo-1-[(3S)-oxolan-3-yl]propan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC1C[C@@H]2C[C@@H]2C1)C(=O)[C@H]1CCOC1.
What is the InChIKey of tert-butyl N-[(2S)-3-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1-oxo-1-[(3S)-oxolan-3-yl]propan-2-yl]carbamate?
The InChIKey is MHYKLGUBYGIONW-OEWLLCOZSA-N. The full InChI is InChI=1S/C18H29NO4/c1-18(2,3)23-17(21)19-15(16(20)12-4-5-22-10-12)8-11-6-13-9-14(13)7-11/h11-15H,4-10H2,1-3H3,(H,19,21)/t11?,12-,13-,14+,15-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1-oxo-1-[(3S)-oxolan-3-yl]propan-2-yl]carbamate?
tert-butyl N-[(2S)-3-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1-oxo-1-[(3S)-oxolan-3-yl]propan-2-yl]carbamate has a molecular weight of 323.43 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1-oxo-1-[(3S)-oxolan-3-yl]propan-2-yl]carbamate is sourced from PubChem (CID 144719405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).