trans-(1R,2R)-2-[[(3R)-3-(4-methoxyphenyl)butyl]carbamoyl]cyclopropane-1-carboxylic acid

C16H21NO4 — CID 125132736

IUPACtrans-(1R,2R)-2-[[(3R)-3-(4-methoxyphenyl)butyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc([C@H](C)CCNC(=O)[C@@H]2C[C@H]2C(=O)O)cc1
InChIInChI=1S/C16H21NO4/c1-10(11-3-5-12(21-2)6-4-11)7-8-17-15(18)13-9-14(13)16(19)20/h3-6,10,13-14H,7-9H2,1-2H3,(H,17,18)(H,19,20)/t10-,13-,14-/m1/s1
InChIKeyNNMXLIAHBPJDRU-LERXQTSPSA-N
MW291.35 g/mol
LogP2.03
Rot. Bonds7

About trans-(1R,2R)-2-[[(3R)-3-(4-methoxyphenyl)butyl]carbamoyl]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[[(3R)-3-(4-methoxyphenyl)butyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 125132736) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[(3R)-3-(4-methoxyphenyl)butyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[[(3R)-3-(4-methoxyphenyl)butyl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID125132736
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Nametrans-(1R,2R)-2-[[(3R)-3-(4-methoxyphenyl)butyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc([C@H](C)CCNC(=O)[C@@H]2C[C@H]2C(=O)O)cc1
InChIInChI=1S/C16H21NO4/c1-10(11-3-5-12(21-2)6-4-11)7-8-17-15(18)13-9-14(13)16(19)20/h3-6,10,13-14H,7-9H2,1-2H3,(H,17,18)(H,19,20)/t10-,13-,14-/m1/s1
InChIKeyNNMXLIAHBPJDRU-LERXQTSPSA-N
XLogP2.03
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,2R)-2-[bis(4-methoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125154200
1-N-(4-methoxyphenyl)-2-N-(3-methylbutyl)cyclopropane-1,2-dicarboxamide
CID 109139937
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-(4-methoxyphenyl)butyl]acetamide
CID 119799836
2-amino-N-[3-(4-methoxyphenyl)butyl]-3-methylpentanamide
CID 119799848
N-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119799837
2-[(4-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 53270389
2-N-[2-(4-methoxyphenyl)ethyl]-1-N-(2-methylpropyl)cyclopropane-1,2-dicarboxamide
CID 109131447
trans-(1R,2R)-2-[2-(3-methoxyphenoxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125150665
4-(hydroxymethyl)-N-[3-(4-methoxyphenyl)butyl]piperidine-1-carboxamide
CID 111507660
trans-(1S,2S)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 27450158
trans-(1R,2R)-2-[[(2R)-2-phenoxypropyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 125131962
trans-(1S,2S)-2-[[(2R)-2-phenoxypropyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 125131961

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[(3R)-3-(4-methoxyphenyl)butyl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[[(3R)-3-(4-methoxyphenyl)butyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 125132736) is trans-(1R,2R)-2-[[(3R)-3-(4-methoxyphenyl)butyl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[[(3R)-3-(4-methoxyphenyl)butyl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[[(3R)-3-(4-methoxyphenyl)butyl]carbamoyl]cyclopropane-1-carboxylic acid is COc1ccc([C@H](C)CCNC(=O)[C@@H]2C[C@H]2C(=O)O)cc1.
What is the InChIKey of trans-(1R,2R)-2-[[(3R)-3-(4-methoxyphenyl)butyl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is NNMXLIAHBPJDRU-LERXQTSPSA-N. The full InChI is InChI=1S/C16H21NO4/c1-10(11-3-5-12(21-2)6-4-11)7-8-17-15(18)13-9-14(13)16(19)20/h3-6,10,13-14H,7-9H2,1-2H3,(H,17,18)(H,19,20)/t10-,13-,14-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[[(3R)-3-(4-methoxyphenyl)butyl]carbamoyl]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-[[(3R)-3-(4-methoxyphenyl)butyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[[(3R)-3-(4-methoxyphenyl)butyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 125132736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).