cis-(1S,2R)-2-[ethyl-[(1R)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid

C16H21NO4 — CID 125131878

IUPACcis-(1S,2R)-2-[ethyl-[(1R)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCCN(C(=O)[C@@H]1C[C@@H]1C(=O)O)[C@H](C)c1cccc(OC)c1
InChIInChI=1S/C16H21NO4/c1-4-17(15(18)13-9-14(13)16(19)20)10(2)11-6-5-7-12(8-11)21-3/h5-8,10,13-14H,4,9H2,1-3H3,(H,19,20)/t10-,13-,14+/m1/s1
InChIKeyNNLNEKNDUXEJQO-HONMWMINSA-N
MW291.35 g/mol
LogP2.33
Rot. Bonds6

About cis-(1S,2R)-2-[ethyl-[(1R)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid

cis-(1S,2R)-2-[ethyl-[(1R)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 125131878) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is cis-(1S,2R)-2-[ethyl-[(1R)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[ethyl-[(1R)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID125131878
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namecis-(1S,2R)-2-[ethyl-[(1R)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCCN(C(=O)[C@@H]1C[C@@H]1C(=O)O)[C@H](C)c1cccc(OC)c1
InChIInChI=1S/C16H21NO4/c1-4-17(15(18)13-9-14(13)16(19)20)10(2)11-6-5-7-12(8-11)21-3/h5-8,10,13-14H,4,9H2,1-3H3,(H,19,20)/t10-,13-,14+/m1/s1
InChIKeyNNLNEKNDUXEJQO-HONMWMINSA-N
XLogP2.33
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-N-[(1R)-1-(3-methoxyphenyl)ethyl]oxane-4-carboxamide
CID 52574182
N-ethyl-1-ethylsulfonyl-N-[1-(3-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 75807755
2-amino-N-ethyl-N-[1-(3-methoxyphenyl)ethyl]acetamide;hydrochloride
CID 119295043
3-[[ethyl-[1-(3-methoxyphenyl)ethyl]carbamoyl]amino]propanoic acid
CID 122019316
cis-(1S,2R)-2-[(3-methoxyphenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 93376998
N-ethyl-3-iodo-N-[1-(3-methoxyphenyl)ethyl]benzamide
CID 55593336
3-bromo-N-ethyl-N-[1-(3-methoxyphenyl)ethyl]adamantane-1-carboxamide
CID 55592209
N-ethyl-N-[1-(3-methoxyphenyl)ethyl]-2,5-dimethylbenzamide
CID 55591908
N-ethyl-2-(3-fluorophenoxy)-N-[1-(3-methoxyphenyl)ethyl]propanamide
CID 78853259
N-ethyl-2,4-difluoro-N-[1-(3-methoxyphenyl)ethyl]benzamide
CID 75807721
cis-(1S,2R)-2-[ethyl(propan-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 93311627
2-[cyclopentyl-[1-(3-methoxyphenyl)ethyl]amino]acetic acid
CID 65058402

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[ethyl-[(1R)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[ethyl-[(1R)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 125131878) is cis-(1S,2R)-2-[ethyl-[(1R)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[ethyl-[(1R)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[ethyl-[(1R)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid is CCN(C(=O)[C@@H]1C[C@@H]1C(=O)O)[C@H](C)c1cccc(OC)c1.
What is the InChIKey of cis-(1S,2R)-2-[ethyl-[(1R)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is NNLNEKNDUXEJQO-HONMWMINSA-N. The full InChI is InChI=1S/C16H21NO4/c1-4-17(15(18)13-9-14(13)16(19)20)10(2)11-6-5-7-12(8-11)21-3/h5-8,10,13-14H,4,9H2,1-3H3,(H,19,20)/t10-,13-,14+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[ethyl-[(1R)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid?
cis-(1S,2R)-2-[ethyl-[(1R)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[ethyl-[(1R)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 125131878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).