cis-(1S,3R)-3-[[3-(1-aminocyclopropyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

C17H22N2O3 — CID 166287363

IUPACcis-(1S,3R)-3-[[3-(1-aminocyclopropyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESNC1(c2cccc(NC(=O)[C@@H]3CCC[C@H](C(=O)O)C3)c2)CC1
InChIInChI=1S/C17H22N2O3/c18-17(7-8-17)13-5-2-6-14(10-13)19-15(20)11-3-1-4-12(9-11)16(21)22/h2,5-6,10-12H,1,3-4,7-9,18H2,(H,19,20)(H,21,22)/t11-,12+/m1/s1
InChIKeyPFPWKYDZYFBBTJ-NEPJUHHUSA-N
MW302.37 g/mol
LogP2.46
Rot. Bonds4

About cis-(1S,3R)-3-[[3-(1-aminocyclopropyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

cis-(1S,3R)-3-[[3-(1-aminocyclopropyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 166287363) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[3-(1-aminocyclopropyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[3-(1-aminocyclopropyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID166287363
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Namecis-(1S,3R)-3-[[3-(1-aminocyclopropyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESNC1(c2cccc(NC(=O)[C@@H]3CCC[C@H](C(=O)O)C3)c2)CC1
InChIInChI=1S/C17H22N2O3/c18-17(7-8-17)13-5-2-6-14(10-13)19-15(20)11-3-1-4-12(9-11)16(21)22/h2,5-6,10-12H,1,3-4,7-9,18H2,(H,19,20)(H,21,22)/t11-,12+/m1/s1
InChIKeyPFPWKYDZYFBBTJ-NEPJUHHUSA-N
XLogP2.46
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[3-(cyclohexanecarbonylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120551532
3-[(3-carbamoylphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103549960
3-[(4-carbamoylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63790295
3-[(3-chlorophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103549836
trans-(1S,3S)-1-N,3-N-bis(3-fluorophenyl)cyclohexane-1,3-dicarboxamide
CID 7832111
3-[(3-pyridin-2-yloxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120550074
3-(pyridin-3-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63788700
3-[(4-carbamoyl-3-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120549960
3-[(3,5-difluorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63783799
3-[[3-(methylcarbamoyl)phenyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 103549959
3-[[3-(difluoromethoxy)phenyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 103550191
3-[4-[(3-fluorophenyl)carbamoyl]piperidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120549857

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[3-(1-aminocyclopropyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[[3-(1-aminocyclopropyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 166287363) is cis-(1S,3R)-3-[[3-(1-aminocyclopropyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[[3-(1-aminocyclopropyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[[3-(1-aminocyclopropyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is NC1(c2cccc(NC(=O)[C@@H]3CCC[C@H](C(=O)O)C3)c2)CC1.
What is the InChIKey of cis-(1S,3R)-3-[[3-(1-aminocyclopropyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is PFPWKYDZYFBBTJ-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H22N2O3/c18-17(7-8-17)13-5-2-6-14(10-13)19-15(20)11-3-1-4-12(9-11)16(21)22/h2,5-6,10-12H,1,3-4,7-9,18H2,(H,19,20)(H,21,22)/t11-,12+/m1/s1.
What are the key properties of cis-(1S,3R)-3-[[3-(1-aminocyclopropyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1S,3R)-3-[[3-(1-aminocyclopropyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 302.37 g/mol, XLogP of 2.46, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[3-(1-aminocyclopropyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 166287363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).