[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptyl] 4-cyano-1-methylpyrrole-2-carboxylate

C19H27N3O4 — CID 97353026

IUPAC[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptyl] 4-cyano-1-methylpyrrole-2-carboxylate
SMILESCn1cc(C#N)cc1C(=O)O[C@@H]1CCCCC[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C19H27N3O4/c1-19(2,3)26-18(24)21-14-8-6-5-7-9-16(14)25-17(23)15-10-13(11-20)12-22(15)4/h10,12,14,16H,5-9H2,1-4H3,(H,21,24)/t14-,16+/m0/s1
InChIKeyRJVFAALGHGEHCV-GOEBONIOSA-N
MW361.44 g/mol
LogP3.28
Rot. Bonds3

About [(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptyl] 4-cyano-1-methylpyrrole-2-carboxylate

[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptyl] 4-cyano-1-methylpyrrole-2-carboxylate (PubChem CID 97353026) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is [(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptyl] 4-cyano-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptyl] 4-cyano-1-methylpyrrole-2-carboxylate
PubChem CID97353026
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Name[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptyl] 4-cyano-1-methylpyrrole-2-carboxylate
SMILESCn1cc(C#N)cc1C(=O)O[C@@H]1CCCCC[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C19H27N3O4/c1-19(2,3)26-18(24)21-14-8-6-5-7-9-16(14)25-17(23)15-10-13(11-20)12-22(15)4/h10,12,14,16H,5-9H2,1-4H3,(H,21,24)/t14-,16+/m0/s1
InChIKeyRJVFAALGHGEHCV-GOEBONIOSA-N
XLogP3.28
TPSA93.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptyl] 4-cyano-1-methylpyrrole-2-carboxylate with MolForge

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Related Compounds

[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptyl] 4-cyano-1-methylpyrrole-2-carboxylate
CID 97353023
[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] acetate
CID 11065075
tert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate
CID 10013520
tert-butyl N-[(1S,2R)-2-hydroxycyclopentyl]carbamate
CID 51416200
tert-butyl N-[(1S)-2-hydroxycyclopentyl]carbamate
CID 58845331
tert-butyl N-[(1S,2R)-2-formylcycloheptyl]carbamate
CID 87517913
tert-butyl N-[(1R,2S)-2-aminooxycyclopentyl]carbamate
CID 129395964
tert-butyl N-[2-[(1-methylpyrrol-2-yl)methylamino]cycloheptyl]carbamate
CID 103082543
cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid
CID 17039480
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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptyl] 4-cyano-1-methylpyrrole-2-carboxylate?
The IUPAC name of [(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptyl] 4-cyano-1-methylpyrrole-2-carboxylate (CID 97353026) is [(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptyl] 4-cyano-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptyl] 4-cyano-1-methylpyrrole-2-carboxylate?
The canonical SMILES for [(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptyl] 4-cyano-1-methylpyrrole-2-carboxylate is Cn1cc(C#N)cc1C(=O)O[C@@H]1CCCCC[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of [(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptyl] 4-cyano-1-methylpyrrole-2-carboxylate?
The InChIKey is RJVFAALGHGEHCV-GOEBONIOSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-19(2,3)26-18(24)21-14-8-6-5-7-9-16(14)25-17(23)15-10-13(11-20)12-22(15)4/h10,12,14,16H,5-9H2,1-4H3,(H,21,24)/t14-,16+/m0/s1.
What are the key properties of [(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptyl] 4-cyano-1-methylpyrrole-2-carboxylate?
[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptyl] 4-cyano-1-methylpyrrole-2-carboxylate has a molecular weight of 361.44 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptyl] 4-cyano-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 97353026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).