tert-butyl 3-[2-[[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-oxoethylidene]azetidine-1-carboxylate

C21H35N3O5 — CID 97247199

IUPACtert-butyl 3-[2-[[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-oxoethylidene]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCC[C@@H]1NC(=O)C=C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H35N3O5/c1-20(2,3)28-18(26)23-16-10-8-7-9-15(16)22-17(25)11-14-12-24(13-14)19(27)29-21(4,5)6/h11,15-16H,7-10,12-13H2,1-6H3,(H,22,25)(H,23,26)/t15-,16+/m0/s1
InChIKeyMVIWNPCBGXDBEP-JKSUJKDBSA-N
MW409.53 g/mol
LogP3.12
Rot. Bonds3

About tert-butyl 3-[2-[[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-oxoethylidene]azetidine-1-carboxylate

tert-butyl 3-[2-[[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-oxoethylidene]azetidine-1-carboxylate (PubChem CID 97247199) has the molecular formula C21H35N3O5 and a molecular weight of 409.53 g/mol. Its IUPAC name is tert-butyl 3-[2-[[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-oxoethylidene]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-oxoethylidene]azetidine-1-carboxylate
PubChem CID97247199
Molecular FormulaC21H35N3O5
Molecular Weight409.53 g/mol
Exact Mass409.26
IUPAC Nametert-butyl 3-[2-[[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-oxoethylidene]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCC[C@@H]1NC(=O)C=C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H35N3O5/c1-20(2,3)28-18(26)23-16-10-8-7-9-15(16)22-17(25)11-14-12-24(13-14)19(27)29-21(4,5)6/h11,15-16H,7-10,12-13H2,1-6H3,(H,22,25)(H,23,26)/t15-,16+/m0/s1
InChIKeyMVIWNPCBGXDBEP-JKSUJKDBSA-N
XLogP3.12
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1S,2R)-2-(propan-2-ylamino)cyclohexyl]carbamate
CID 96555526
tert-butyl N-[(1S,2R)-2-formylcyclohexyl]carbamate;tert-butyl N-[(1R,2S)-2-formylcyclohexyl]carbamate
CID 102571710
tert-butyl N-[(2S)-2-(methylamino)cyclohexyl]carbamate
CID 163904666
tert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate
CID 10013520
tert-butyl N-[(1S,2R)-2-formylcycloheptyl]carbamate
CID 87517913
tert-butyl N-[2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]carbamate
CID 87320947
tert-butyl N-[(1S,2S)-2-formylcyclopentyl]carbamate
CID 96612570
tert-butyl N-[(1S)-2-hydroxycyclopentyl]carbamate
CID 58845331
tert-butyl N-[(1S,2R)-2-hydroxycyclopentyl]carbamate
CID 51416200
tert-butyl N-[(1S,2S)-2-(cyclohexylamino)cyclohexyl]carbamate
CID 129409949
tert-butyl (3S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 130735515
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 67452283

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-oxoethylidene]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-oxoethylidene]azetidine-1-carboxylate (CID 97247199) is tert-butyl 3-[2-[[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-oxoethylidene]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-oxoethylidene]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-oxoethylidene]azetidine-1-carboxylate is CC(C)(C)OC(=O)N[C@@H]1CCCC[C@@H]1NC(=O)C=C1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[2-[[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-oxoethylidene]azetidine-1-carboxylate?
The InChIKey is MVIWNPCBGXDBEP-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H35N3O5/c1-20(2,3)28-18(26)23-16-10-8-7-9-15(16)22-17(25)11-14-12-24(13-14)19(27)29-21(4,5)6/h11,15-16H,7-10,12-13H2,1-6H3,(H,22,25)(H,23,26)/t15-,16+/m0/s1.
What are the key properties of tert-butyl 3-[2-[[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-oxoethylidene]azetidine-1-carboxylate?
tert-butyl 3-[2-[[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-oxoethylidene]azetidine-1-carboxylate has a molecular weight of 409.53 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-oxoethylidene]azetidine-1-carboxylate is sourced from PubChem (CID 97247199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).