benzyl 4-amino-4-(tert-butylcarbamoyloxy)-2-(hydroxymethyl)cyclohexane-1-carboxylate

C20H30N2O5 — CID 174514364

IUPACbenzyl 4-amino-4-(tert-butylcarbamoyloxy)-2-(hydroxymethyl)cyclohexane-1-carboxylate
SMILESCC(C)(C)NC(=O)OC1(N)CCC(C(=O)OCc2ccccc2)C(CO)C1
InChIInChI=1S/C20H30N2O5/c1-19(2,3)22-18(25)27-20(21)10-9-16(15(11-20)12-23)17(24)26-13-14-7-5-4-6-8-14/h4-8,15-16,23H,9-13,21H2,1-3H3,(H,22,25)
InChIKeyATIGKINWLGTIHO-UHFFFAOYSA-N
MW378.47 g/mol
LogP2.32
Rot. Bonds5

About benzyl 4-amino-4-(tert-butylcarbamoyloxy)-2-(hydroxymethyl)cyclohexane-1-carboxylate

benzyl 4-amino-4-(tert-butylcarbamoyloxy)-2-(hydroxymethyl)cyclohexane-1-carboxylate (PubChem CID 174514364) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 g/mol. Its IUPAC name is benzyl 4-amino-4-(tert-butylcarbamoyloxy)-2-(hydroxymethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-amino-4-(tert-butylcarbamoyloxy)-2-(hydroxymethyl)cyclohexane-1-carboxylate
PubChem CID174514364
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC Namebenzyl 4-amino-4-(tert-butylcarbamoyloxy)-2-(hydroxymethyl)cyclohexane-1-carboxylate
SMILESCC(C)(C)NC(=O)OC1(N)CCC(C(=O)OCc2ccccc2)C(CO)C1
InChIInChI=1S/C20H30N2O5/c1-19(2,3)22-18(25)27-20(21)10-9-16(15(11-20)12-23)17(24)26-13-14-7-5-4-6-8-14/h4-8,15-16,23H,9-13,21H2,1-3H3,(H,22,25)
InChIKeyATIGKINWLGTIHO-UHFFFAOYSA-N
XLogP2.32
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylate
CID 154728884
cis-(1R,2S)-2-phenylmethoxycarbonylcyclobutane-1-carboxylate
CID 71378393
benzyl 2-(1,1-difluoroethyl)cyclopropane-1-carboxylate
CID 175348269
benzyl 2-hydroxycyclobutane-1-carboxylate
CID 174627275
benzyl 1-[2-(tert-butylamino)-2-oxoacetyl]pyrrolidine-2-carboxylate
CID 139619480
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
[1-(phenylmethoxymethyl)-3-tricyclo[3.3.1.03,7]nonanyl] N-tert-butylcarbamate
CID 123779128
1-O-benzyl 2-O-(2-hydroxy-2-methylpropanoyl) cyclohexane-1,2-dicarboxylate
CID 129196194
cis-benzyl (1S,2R)-2-aminocyclopentane-1-carboxylate;hydrochloride
CID 163396077
benzyl N-[2-(tert-butylamino)-2-oxoacetyl]carbamate
CID 102231478
2-O-benzyl 1-O-methyl (1R,2R,4R)-4-methoxycyclopentane-1,2-dicarboxylate
CID 153256212
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190

Frequently Asked Questions

What is the IUPAC name of benzyl 4-amino-4-(tert-butylcarbamoyloxy)-2-(hydroxymethyl)cyclohexane-1-carboxylate?
The IUPAC name of benzyl 4-amino-4-(tert-butylcarbamoyloxy)-2-(hydroxymethyl)cyclohexane-1-carboxylate (CID 174514364) is benzyl 4-amino-4-(tert-butylcarbamoyloxy)-2-(hydroxymethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for benzyl 4-amino-4-(tert-butylcarbamoyloxy)-2-(hydroxymethyl)cyclohexane-1-carboxylate?
The canonical SMILES for benzyl 4-amino-4-(tert-butylcarbamoyloxy)-2-(hydroxymethyl)cyclohexane-1-carboxylate is CC(C)(C)NC(=O)OC1(N)CCC(C(=O)OCc2ccccc2)C(CO)C1.
What is the InChIKey of benzyl 4-amino-4-(tert-butylcarbamoyloxy)-2-(hydroxymethyl)cyclohexane-1-carboxylate?
The InChIKey is ATIGKINWLGTIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O5/c1-19(2,3)22-18(25)27-20(21)10-9-16(15(11-20)12-23)17(24)26-13-14-7-5-4-6-8-14/h4-8,15-16,23H,9-13,21H2,1-3H3,(H,22,25).
What are the key properties of benzyl 4-amino-4-(tert-butylcarbamoyloxy)-2-(hydroxymethyl)cyclohexane-1-carboxylate?
benzyl 4-amino-4-(tert-butylcarbamoyloxy)-2-(hydroxymethyl)cyclohexane-1-carboxylate has a molecular weight of 378.47 g/mol, XLogP of 2.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-amino-4-(tert-butylcarbamoyloxy)-2-(hydroxymethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 174514364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).