cis-methyl (1S,3R)-3-[(5-cyano-2-ethoxyphenyl)carbamoylamino]cyclopentane-1-carboxylate

C17H21N3O4 — CID 122148663

IUPACcis-methyl (1S,3R)-3-[(5-cyano-2-ethoxyphenyl)carbamoylamino]cyclopentane-1-carboxylate
SMILESCCOc1ccc(C#N)cc1NC(=O)N[C@@H]1CC[C@H](C(=O)OC)C1
InChIInChI=1S/C17H21N3O4/c1-3-24-15-7-4-11(10-18)8-14(15)20-17(22)19-13-6-5-12(9-13)16(21)23-2/h4,7-8,12-13H,3,5-6,9H2,1-2H3,(H2,19,20,22)/t12-,13+/m0/s1
InChIKeyDGPLWQFXPVWIKP-QWHCGFSZSA-N
MW331.37 g/mol
LogP2.42
Rot. Bonds5

About cis-methyl (1S,3R)-3-[(5-cyano-2-ethoxyphenyl)carbamoylamino]cyclopentane-1-carboxylate

cis-methyl (1S,3R)-3-[(5-cyano-2-ethoxyphenyl)carbamoylamino]cyclopentane-1-carboxylate (PubChem CID 122148663) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is cis-methyl (1S,3R)-3-[(5-cyano-2-ethoxyphenyl)carbamoylamino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,3R)-3-[(5-cyano-2-ethoxyphenyl)carbamoylamino]cyclopentane-1-carboxylate
PubChem CID122148663
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Namecis-methyl (1S,3R)-3-[(5-cyano-2-ethoxyphenyl)carbamoylamino]cyclopentane-1-carboxylate
SMILESCCOc1ccc(C#N)cc1NC(=O)N[C@@H]1CC[C@H](C(=O)OC)C1
InChIInChI=1S/C17H21N3O4/c1-3-24-15-7-4-11(10-18)8-14(15)20-17(22)19-13-6-5-12(9-13)16(21)23-2/h4,7-8,12-13H,3,5-6,9H2,1-2H3,(H2,19,20,22)/t12-,13+/m0/s1
InChIKeyDGPLWQFXPVWIKP-QWHCGFSZSA-N
XLogP2.42
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2-ethoxy-5-methoxyphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122079533
1-cyclopropyl-3-[5-(3-hydroxyprop-1-ynyl)-2-methoxyphenyl]urea
CID 62700814
(2S)-2-(4-cyano-2-ethoxyphenoxy)-N-(cyclohexylcarbamoyl)propanamide
CID 7993066
N-[[5-(4-cyanophenyl)-2-ethoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide
CID 69166384
2-(4-cyano-2-ethoxyphenoxy)-N-cyclopentylacetamide
CID 7993285
4-[(2-ethoxy-4-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122076839
3-[(4-cyanophenyl)carbamoylamino]-4-ethoxybenzenesulfonyl chloride
CID 53441852
1-(4-cyano-2-fluorophenyl)-3-cyclobutylurea
CID 113268765
1-(4-cyano-2-ethylphenyl)-3-[(3R)-piperidin-3-yl]urea;hydrochloride
CID 154900996
(E)-N-(5-cyano-2-methoxyphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 49183329
methyl 4-(4-cyano-2-nitroanilino)cyclohexane-1-carboxylate
CID 135153854
cis-(1S,3R)-3-[(3,4-diethoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120674848

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,3R)-3-[(5-cyano-2-ethoxyphenyl)carbamoylamino]cyclopentane-1-carboxylate?
The IUPAC name of cis-methyl (1S,3R)-3-[(5-cyano-2-ethoxyphenyl)carbamoylamino]cyclopentane-1-carboxylate (CID 122148663) is cis-methyl (1S,3R)-3-[(5-cyano-2-ethoxyphenyl)carbamoylamino]cyclopentane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,3R)-3-[(5-cyano-2-ethoxyphenyl)carbamoylamino]cyclopentane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,3R)-3-[(5-cyano-2-ethoxyphenyl)carbamoylamino]cyclopentane-1-carboxylate is CCOc1ccc(C#N)cc1NC(=O)N[C@@H]1CC[C@H](C(=O)OC)C1.
What is the InChIKey of cis-methyl (1S,3R)-3-[(5-cyano-2-ethoxyphenyl)carbamoylamino]cyclopentane-1-carboxylate?
The InChIKey is DGPLWQFXPVWIKP-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-3-24-15-7-4-11(10-18)8-14(15)20-17(22)19-13-6-5-12(9-13)16(21)23-2/h4,7-8,12-13H,3,5-6,9H2,1-2H3,(H2,19,20,22)/t12-,13+/m0/s1.
What are the key properties of cis-methyl (1S,3R)-3-[(5-cyano-2-ethoxyphenyl)carbamoylamino]cyclopentane-1-carboxylate?
cis-methyl (1S,3R)-3-[(5-cyano-2-ethoxyphenyl)carbamoylamino]cyclopentane-1-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,3R)-3-[(5-cyano-2-ethoxyphenyl)carbamoylamino]cyclopentane-1-carboxylate is sourced from PubChem (CID 122148663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).