tert-butyl N-[(1R,2S)-2-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]cycloheptyl]carbamate

C20H36N2O4 — CID 99629367

IUPACtert-butyl N-[(1R,2S)-2-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]cycloheptyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCCC[C@@H]1C(=O)NC1CCC(CO)CC1
InChIInChI=1S/C20H36N2O4/c1-20(2,3)26-19(25)22-17-8-6-4-5-7-16(17)18(24)21-15-11-9-14(13-23)10-12-15/h14-17,23H,4-13H2,1-3H3,(H,21,24)(H,22,25)/t14?,15?,16-,17+/m0/s1
InChIKeySFXMPVMTOULTQF-SJJHQCBESA-N
MW368.52 g/mol
LogP3.13
Rot. Bonds4

About tert-butyl N-[(1R,2S)-2-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]cycloheptyl]carbamate

tert-butyl N-[(1R,2S)-2-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]cycloheptyl]carbamate (PubChem CID 99629367) has the molecular formula C20H36N2O4 and a molecular weight of 368.52 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-2-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]cycloheptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-2-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]cycloheptyl]carbamate
PubChem CID99629367
Molecular FormulaC20H36N2O4
Molecular Weight368.52 g/mol
Exact Mass368.27
IUPAC Nametert-butyl N-[(1R,2S)-2-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]cycloheptyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCCC[C@@H]1C(=O)NC1CCC(CO)CC1
InChIInChI=1S/C20H36N2O4/c1-20(2,3)26-19(25)22-17-8-6-4-5-7-16(17)18(24)21-15-11-9-14(13-23)10-12-15/h14-17,23H,4-13H2,1-3H3,(H,21,24)(H,22,25)/t14?,15?,16-,17+/m0/s1
InChIKeySFXMPVMTOULTQF-SJJHQCBESA-N
XLogP3.13
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(1R,2S)-2-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]cycloheptyl]carbamate with MolForge

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Related Compounds

cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid
CID 17039480
tert-butyl N-[(1R,2S)-2-(propan-2-ylcarbamoyl)cycloheptyl]carbamate
CID 95975128
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 67452283
(4-aminocyclohexyl)methanol;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;hydrochloride
CID 159376194
tert-butyl N-[2-(cyclopropylmethylamino)cycloheptyl]carbamate
CID 103082520
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 20614154
tert-butyl N-[2-(2-bromoacetyl)cyclohexyl]carbamate
CID 104701400
tert-butyl N-[(1S,2R)-2-[(1-methylcyclobutyl)methylcarbamoyl]cyclooctyl]carbamate
CID 168782686
tert-butyl N-[2-(2-chloroacetyl)cyclopentyl]carbamate
CID 104701394
tert-butyl N-[(1S,2S)-2-(cyclohexylamino)cyclohexyl]carbamate
CID 129409949
trans-methyl (1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 11287994
cis-ethyl (1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 53393786

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-2-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]cycloheptyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-2-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]cycloheptyl]carbamate (CID 99629367) is tert-butyl N-[(1R,2S)-2-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]cycloheptyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-2-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]cycloheptyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-2-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]cycloheptyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCCC[C@@H]1C(=O)NC1CCC(CO)CC1.
What is the InChIKey of tert-butyl N-[(1R,2S)-2-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]cycloheptyl]carbamate?
The InChIKey is SFXMPVMTOULTQF-SJJHQCBESA-N. The full InChI is InChI=1S/C20H36N2O4/c1-20(2,3)26-19(25)22-17-8-6-4-5-7-16(17)18(24)21-15-11-9-14(13-23)10-12-15/h14-17,23H,4-13H2,1-3H3,(H,21,24)(H,22,25)/t14?,15?,16-,17+/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S)-2-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]cycloheptyl]carbamate?
tert-butyl N-[(1R,2S)-2-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]cycloheptyl]carbamate has a molecular weight of 368.52 g/mol, XLogP of 3.13, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S)-2-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]cycloheptyl]carbamate is sourced from PubChem (CID 99629367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).