[(1R,2S)-2-[4-[(3-tert-butylbenzoyl)amino]phenyl]cyclopropyl]carbamic acid

C21H24N2O3 — CID 90214249

IUPAC[(1R,2S)-2-[4-[(3-tert-butylbenzoyl)amino]phenyl]cyclopropyl]carbamic acid
SMILESCC(C)(C)c1cccc(C(=O)Nc2ccc([C@@H]3C[C@H]3NC(=O)O)cc2)c1
InChIInChI=1S/C21H24N2O3/c1-21(2,3)15-6-4-5-14(11-15)19(24)22-16-9-7-13(8-10-16)17-12-18(17)23-20(25)26/h4-11,17-18,23H,12H2,1-3H3,(H,22,24)(H,25,26)/t17-,18+/m0/s1
InChIKeyFFYFIRSIBDLGMQ-ZWKOTPCHSA-N
MW352.43 g/mol
LogP4.36
Rot. Bonds4

About [(1R,2S)-2-[4-[(3-tert-butylbenzoyl)amino]phenyl]cyclopropyl]carbamic acid

[(1R,2S)-2-[4-[(3-tert-butylbenzoyl)amino]phenyl]cyclopropyl]carbamic acid (PubChem CID 90214249) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is [(1R,2S)-2-[4-[(3-tert-butylbenzoyl)amino]phenyl]cyclopropyl]carbamic acid.

Molecular Properties

Compound Name[(1R,2S)-2-[4-[(3-tert-butylbenzoyl)amino]phenyl]cyclopropyl]carbamic acid
PubChem CID90214249
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name[(1R,2S)-2-[4-[(3-tert-butylbenzoyl)amino]phenyl]cyclopropyl]carbamic acid
SMILESCC(C)(C)c1cccc(C(=O)Nc2ccc([C@@H]3C[C@H]3NC(=O)O)cc2)c1
InChIInChI=1S/C21H24N2O3/c1-21(2,3)15-6-4-5-14(11-15)19(24)22-16-9-7-13(8-10-16)17-12-18(17)23-20(25)26/h4-11,17-18,23H,12H2,1-3H3,(H,22,24)(H,25,26)/t17-,18+/m0/s1
InChIKeyFFYFIRSIBDLGMQ-ZWKOTPCHSA-N
XLogP4.36
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

[2-[4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]cyclopropyl]carbamic acid
CID 90214126
[2-[4-[(3-methylbenzoyl)amino]phenyl]cyclopropyl]carbamic acid
CID 90214092
[2-[4-[(4-phenylbenzoyl)amino]phenyl]cyclopropyl]carbamic acid
CID 90214035
[2-[3-[(1-methylpyrazol-4-yl)carbamoyl]phenyl]cyclopropyl]carbamic acid
CID 118305020
N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-3-phenylbenzamide;tert-butyl N-[(1R,2S)-2-[4-[(3-phenylbenzoyl)amino]phenyl]cyclopropyl]carbamate;hydrochloride
CID 158155558
N-[4-[2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]cyclopropyl]phenyl]-3-(trifluoromethyl)benzamide
CID 90214059
N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-3-methylbenzamide
CID 86729837
N-[4-[2-[(1-phenylpiperidin-4-yl)amino]cyclopropyl]phenyl]-3-(trifluoromethyl)benzamide;dihydrochloride
CID 90214387
4-tert-butyl-N-[4-[2-(cyclopropylmethylamino)cyclopropyl]phenyl]benzamide
CID 90214029
4-tert-butyl-N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]benzamide
CID 90214032
[2-[4-[(3-benzamidobenzoyl)amino]phenyl]cyclopropyl]-tert-butylcarbamic acid
CID 90331707
3-tert-butyl-N-cyclopropylbenzamide
CID 59732225

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[4-[(3-tert-butylbenzoyl)amino]phenyl]cyclopropyl]carbamic acid?
The IUPAC name of [(1R,2S)-2-[4-[(3-tert-butylbenzoyl)amino]phenyl]cyclopropyl]carbamic acid (CID 90214249) is [(1R,2S)-2-[4-[(3-tert-butylbenzoyl)amino]phenyl]cyclopropyl]carbamic acid.
What is the SMILES notation for [(1R,2S)-2-[4-[(3-tert-butylbenzoyl)amino]phenyl]cyclopropyl]carbamic acid?
The canonical SMILES for [(1R,2S)-2-[4-[(3-tert-butylbenzoyl)amino]phenyl]cyclopropyl]carbamic acid is CC(C)(C)c1cccc(C(=O)Nc2ccc([C@@H]3C[C@H]3NC(=O)O)cc2)c1.
What is the InChIKey of [(1R,2S)-2-[4-[(3-tert-butylbenzoyl)amino]phenyl]cyclopropyl]carbamic acid?
The InChIKey is FFYFIRSIBDLGMQ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-21(2,3)15-6-4-5-14(11-15)19(24)22-16-9-7-13(8-10-16)17-12-18(17)23-20(25)26/h4-11,17-18,23H,12H2,1-3H3,(H,22,24)(H,25,26)/t17-,18+/m0/s1.
What are the key properties of [(1R,2S)-2-[4-[(3-tert-butylbenzoyl)amino]phenyl]cyclopropyl]carbamic acid?
[(1R,2S)-2-[4-[(3-tert-butylbenzoyl)amino]phenyl]cyclopropyl]carbamic acid has a molecular weight of 352.43 g/mol, XLogP of 4.36, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-[4-[(3-tert-butylbenzoyl)amino]phenyl]cyclopropyl]carbamic acid is sourced from PubChem (CID 90214249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).