benzyl N-[(R)-[(1R,2R)-1-methyl-2-(propan-2-ylcarbamoyl)cyclopropyl]-phenylmethyl]carbamate

C23H28N2O3 — CID 5461352

IUPACbenzyl N-[(R)-[(1R,2R)-1-methyl-2-(propan-2-ylcarbamoyl)cyclopropyl]-phenylmethyl]carbamate
SMILESCC(C)NC(=O)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C23H28N2O3/c1-16(2)24-21(26)19-14-23(19,3)20(18-12-8-5-9-13-18)25-22(27)28-15-17-10-6-4-7-11-17/h4-13,16,19-20H,14-15H2,1-3H3,(H,24,26)(H,25,27)/t19-,20-,23+/m0/s1
InChIKeyHUBWLMHBJZQIJK-SXWKCWPCSA-N
MW380.49 g/mol
LogP4.20
Rot. Bonds7

About benzyl N-[(R)-[(1R,2R)-1-methyl-2-(propan-2-ylcarbamoyl)cyclopropyl]-phenylmethyl]carbamate

benzyl N-[(R)-[(1R,2R)-1-methyl-2-(propan-2-ylcarbamoyl)cyclopropyl]-phenylmethyl]carbamate (PubChem CID 5461352) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is benzyl N-[(R)-[(1R,2R)-1-methyl-2-(propan-2-ylcarbamoyl)cyclopropyl]-phenylmethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(R)-[(1R,2R)-1-methyl-2-(propan-2-ylcarbamoyl)cyclopropyl]-phenylmethyl]carbamate
PubChem CID5461352
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Namebenzyl N-[(R)-[(1R,2R)-1-methyl-2-(propan-2-ylcarbamoyl)cyclopropyl]-phenylmethyl]carbamate
SMILESCC(C)NC(=O)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C23H28N2O3/c1-16(2)24-21(26)19-14-23(19,3)20(18-12-8-5-9-13-18)25-22(27)28-15-17-10-6-4-7-11-17/h4-13,16,19-20H,14-15H2,1-3H3,(H,24,26)(H,25,27)/t19-,20-,23+/m0/s1
InChIKeyHUBWLMHBJZQIJK-SXWKCWPCSA-N
XLogP4.20
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[(S)-[(1S,2R)-2-[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate
CID 3247318
benzyl N-[(S)-[(1S,2R)-2-methyl-2-[[(S)-[(1S,2R)-2-methyl-2-(propan-2-ylcarbamoyl)cyclopropyl]-phenylmethyl]carbamoyl]cyclopropyl]-phenylmethyl]carbamate
CID 22525048
benzyl N-[1-(2,2-dimethylcyclopropyl)ethyl]carbamate
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benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
cyclopentyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 171836039
benzyl N-[1-(cyclopentylamino)-1-oxopropan-2-yl]carbamate
CID 42885017
benzyl N-(1,1-dicyclopropylpropan-2-yl)carbamate
CID 169081481
benzyl N-[(1S,2R)-1-hydroxy-3-oxo-1-phenylbutan-2-yl]carbamate
CID 134974281
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(R)-[(1R,2R)-1-methyl-2-(propan-2-ylcarbamoyl)cyclopropyl]-phenylmethyl]carbamate?
The IUPAC name of benzyl N-[(R)-[(1R,2R)-1-methyl-2-(propan-2-ylcarbamoyl)cyclopropyl]-phenylmethyl]carbamate (CID 5461352) is benzyl N-[(R)-[(1R,2R)-1-methyl-2-(propan-2-ylcarbamoyl)cyclopropyl]-phenylmethyl]carbamate.
What is the SMILES notation for benzyl N-[(R)-[(1R,2R)-1-methyl-2-(propan-2-ylcarbamoyl)cyclopropyl]-phenylmethyl]carbamate?
The canonical SMILES for benzyl N-[(R)-[(1R,2R)-1-methyl-2-(propan-2-ylcarbamoyl)cyclopropyl]-phenylmethyl]carbamate is CC(C)NC(=O)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl N-[(R)-[(1R,2R)-1-methyl-2-(propan-2-ylcarbamoyl)cyclopropyl]-phenylmethyl]carbamate?
The InChIKey is HUBWLMHBJZQIJK-SXWKCWPCSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-16(2)24-21(26)19-14-23(19,3)20(18-12-8-5-9-13-18)25-22(27)28-15-17-10-6-4-7-11-17/h4-13,16,19-20H,14-15H2,1-3H3,(H,24,26)(H,25,27)/t19-,20-,23+/m0/s1.
What are the key properties of benzyl N-[(R)-[(1R,2R)-1-methyl-2-(propan-2-ylcarbamoyl)cyclopropyl]-phenylmethyl]carbamate?
benzyl N-[(R)-[(1R,2R)-1-methyl-2-(propan-2-ylcarbamoyl)cyclopropyl]-phenylmethyl]carbamate has a molecular weight of 380.49 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(R)-[(1R,2R)-1-methyl-2-(propan-2-ylcarbamoyl)cyclopropyl]-phenylmethyl]carbamate is sourced from PubChem (CID 5461352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).