trans-(1S,2S)-2-[[3-chloro-4-(morpholine-4-carbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

C19H23ClN2O5 — CID 27047469

IUPACtrans-(1S,2S)-2-[[3-chloro-4-(morpholine-4-carbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(C(=O)N2CCOCC2)c(Cl)c1
InChIInChI=1S/C19H23ClN2O5/c20-16-11-12(5-6-15(16)18(24)22-7-9-27-10-8-22)21-17(23)13-3-1-2-4-14(13)19(25)26/h5-6,11,13-14H,1-4,7-10H2,(H,21,23)(H,25,26)/t13-,14-/m0/s1
InChIKeyQADZZZIOWJHBAT-KBPBESRZSA-N
MW394.86 g/mol
LogP2.64
Rot. Bonds4

About trans-(1S,2S)-2-[[3-chloro-4-(morpholine-4-carbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

trans-(1S,2S)-2-[[3-chloro-4-(morpholine-4-carbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 27047469) has the molecular formula C19H23ClN2O5 and a molecular weight of 394.86 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[3-chloro-4-(morpholine-4-carbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[3-chloro-4-(morpholine-4-carbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID27047469
Molecular FormulaC19H23ClN2O5
Molecular Weight394.86 g/mol
Exact Mass394.13
IUPAC Nametrans-(1S,2S)-2-[[3-chloro-4-(morpholine-4-carbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(C(=O)N2CCOCC2)c(Cl)c1
InChIInChI=1S/C19H23ClN2O5/c20-16-11-12(5-6-15(16)18(24)22-7-9-27-10-8-22)21-17(23)13-3-1-2-4-14(13)19(25)26/h5-6,11,13-14H,1-4,7-10H2,(H,21,23)(H,25,26)/t13-,14-/m0/s1
InChIKeyQADZZZIOWJHBAT-KBPBESRZSA-N
XLogP2.64
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze trans-(1S,2S)-2-[[3-chloro-4-(morpholine-4-carbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

trans-(1S,2S)-2-[[4-(morpholine-4-carbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1080146
N-[3-chloro-4-(morpholine-4-carbonyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119283310
trans-(1R,2R)-2-[(3,4-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 763889
2-[(3-chloro-4-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2856466
trans-(1R,2R)-2-[(4-morpholin-4-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 27516821
2-[(3-chloro-4-cyanophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 43402252
cis-(1S,2R)-2-[(4-bromo-3-chlorophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 114093284
2-chloro-4-(1,4-oxazepane-4-carbonylamino)benzoic acid
CID 62968868
N-[3-chloro-4-(morpholine-4-carbonyl)phenyl]-2,5-dimethylfuran-3-carboxamide
CID 47063347
2-[3-chloro-4-(morpholine-4-carbonyl)anilino]-N-phenylacetamide
CID 60538956
2-chloro-4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid
CID 119178941
N-[3-chloro-4-(morpholine-4-carbonyl)phenyl]-4-(methylamino)butanamide
CID 119712417

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[3-chloro-4-(morpholine-4-carbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[[3-chloro-4-(morpholine-4-carbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 27047469) is trans-(1S,2S)-2-[[3-chloro-4-(morpholine-4-carbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[[3-chloro-4-(morpholine-4-carbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[[3-chloro-4-(morpholine-4-carbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(C(=O)N2CCOCC2)c(Cl)c1.
What is the InChIKey of trans-(1S,2S)-2-[[3-chloro-4-(morpholine-4-carbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is QADZZZIOWJHBAT-KBPBESRZSA-N. The full InChI is InChI=1S/C19H23ClN2O5/c20-16-11-12(5-6-15(16)18(24)22-7-9-27-10-8-22)21-17(23)13-3-1-2-4-14(13)19(25)26/h5-6,11,13-14H,1-4,7-10H2,(H,21,23)(H,25,26)/t13-,14-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[3-chloro-4-(morpholine-4-carbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-[[3-chloro-4-(morpholine-4-carbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 394.86 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[3-chloro-4-(morpholine-4-carbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 27047469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).