benzyl N-[4-[(4S)-2,2-dimethyloxan-4-yl]anilino]carbamate

C21H26N2O3 — CID 178069466

IUPACbenzyl N-[4-[(4S)-2,2-dimethyloxan-4-yl]anilino]carbamate
SMILESCC1(C)C[C@@H](c2ccc(NNC(=O)OCc3ccccc3)cc2)CCO1
InChIInChI=1S/C21H26N2O3/c1-21(2)14-18(12-13-26-21)17-8-10-19(11-9-17)22-23-20(24)25-15-16-6-4-3-5-7-16/h3-11,18,22H,12-15H2,1-2H3,(H,23,24)/t18-/m0/s1
InChIKeyNDPRYAXJEFELRG-SFHVURJKSA-N
MW354.45 g/mol
LogP4.61
Rot. Bonds5

About benzyl N-[4-[(4S)-2,2-dimethyloxan-4-yl]anilino]carbamate

benzyl N-[4-[(4S)-2,2-dimethyloxan-4-yl]anilino]carbamate (PubChem CID 178069466) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is benzyl N-[4-[(4S)-2,2-dimethyloxan-4-yl]anilino]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[(4S)-2,2-dimethyloxan-4-yl]anilino]carbamate
PubChem CID178069466
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Namebenzyl N-[4-[(4S)-2,2-dimethyloxan-4-yl]anilino]carbamate
SMILESCC1(C)C[C@@H](c2ccc(NNC(=O)OCc3ccccc3)cc2)CCO1
InChIInChI=1S/C21H26N2O3/c1-21(2)14-18(12-13-26-21)17-8-10-19(11-9-17)22-23-20(24)25-15-16-6-4-3-5-7-16/h3-11,18,22H,12-15H2,1-2H3,(H,23,24)/t18-/m0/s1
InChIKeyNDPRYAXJEFELRG-SFHVURJKSA-N
XLogP4.61
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-(4-nitroanilino)carbamate
CID 101274161
2-[4-[4-(phenylmethoxycarbonylamino)phenyl]cyclohexyl]acetic acid
CID 59464034
benzyl N-(1-carbamoyl-2-phenylcyclopropyl)carbamate
CID 143923916
2-amino-N-(2,2-dimethyloxan-4-yl)-4-phenylbutanamide
CID 114929283
N'-[4-(benzylamino)phenyl]acetohydrazide
CID 21427829
methyl (2S)-2-[(7R)-4-oxaspiro[2.5]octan-7-yl]-2-(phenylmethoxycarbonylamino)acetate;methyl (2S)-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]-2-(phenylmethoxycarbonylamino)acetate
CID 162106511
benzyl N-[(3-amino-1-methylcyclobutyl)methyl]carbamate
CID 135396711
benzyl N-(4-amino-4-methylcyclohexyl)carbamate
CID 168763188
(2S)-2-(2-methyl-1,3-dioxolan-2-yl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 135151706
benzyl N-[(7R,8S)-7-(methylamino)-1,4-dioxaspiro[4.5]decan-8-yl]carbamate
CID 58208830
benzyl N-(methoxycarbonylamino)carbamate
CID 71669783
benzyl N-(2-phenylcyclopropyl)carbamate
CID 12682022

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[(4S)-2,2-dimethyloxan-4-yl]anilino]carbamate?
The IUPAC name of benzyl N-[4-[(4S)-2,2-dimethyloxan-4-yl]anilino]carbamate (CID 178069466) is benzyl N-[4-[(4S)-2,2-dimethyloxan-4-yl]anilino]carbamate.
What is the SMILES notation for benzyl N-[4-[(4S)-2,2-dimethyloxan-4-yl]anilino]carbamate?
The canonical SMILES for benzyl N-[4-[(4S)-2,2-dimethyloxan-4-yl]anilino]carbamate is CC1(C)C[C@@H](c2ccc(NNC(=O)OCc3ccccc3)cc2)CCO1.
What is the InChIKey of benzyl N-[4-[(4S)-2,2-dimethyloxan-4-yl]anilino]carbamate?
The InChIKey is NDPRYAXJEFELRG-SFHVURJKSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-21(2)14-18(12-13-26-21)17-8-10-19(11-9-17)22-23-20(24)25-15-16-6-4-3-5-7-16/h3-11,18,22H,12-15H2,1-2H3,(H,23,24)/t18-/m0/s1.
What are the key properties of benzyl N-[4-[(4S)-2,2-dimethyloxan-4-yl]anilino]carbamate?
benzyl N-[4-[(4S)-2,2-dimethyloxan-4-yl]anilino]carbamate has a molecular weight of 354.45 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[(4S)-2,2-dimethyloxan-4-yl]anilino]carbamate is sourced from PubChem (CID 178069466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).