(3S)-N-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-(hydroxymethyl)morpholine-4-carboxamide

C17H22ClN3O4 — CID 97276126

IUPAC(3S)-N-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-(hydroxymethyl)morpholine-4-carboxamide
SMILESO=C(c1ccc(Cl)c(NC(=O)N2CCOC[C@@H]2CO)c1)N1CCCC1
InChIInChI=1S/C17H22ClN3O4/c18-14-4-3-12(16(23)20-5-1-2-6-20)9-15(14)19-17(24)21-7-8-25-11-13(21)10-22/h3-4,9,13,22H,1-2,5-8,10-11H2,(H,19,24)/t13-/m0/s1
InChIKeyZHEXPOXQIYQJQC-ZDUSSCGKSA-N
MW367.83 g/mol
LogP1.80
Rot. Bonds3

About (3S)-N-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-(hydroxymethyl)morpholine-4-carboxamide

(3S)-N-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-(hydroxymethyl)morpholine-4-carboxamide (PubChem CID 97276126) has the molecular formula C17H22ClN3O4 and a molecular weight of 367.83 g/mol. Its IUPAC name is (3S)-N-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-(hydroxymethyl)morpholine-4-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-(hydroxymethyl)morpholine-4-carboxamide
PubChem CID97276126
Molecular FormulaC17H22ClN3O4
Molecular Weight367.83 g/mol
Exact Mass367.13
IUPAC Name(3S)-N-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-(hydroxymethyl)morpholine-4-carboxamide
SMILESO=C(c1ccc(Cl)c(NC(=O)N2CCOC[C@@H]2CO)c1)N1CCCC1
InChIInChI=1S/C17H22ClN3O4/c18-14-4-3-12(16(23)20-5-1-2-6-20)9-15(14)19-17(24)21-7-8-25-11-13(21)10-22/h3-4,9,13,22H,1-2,5-8,10-11H2,(H,19,24)/t13-/m0/s1
InChIKeyZHEXPOXQIYQJQC-ZDUSSCGKSA-N
XLogP1.80
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-chloro-5-(piperidine-1-carbonyl)phenyl]morpholine-4-carboxamide
CID 72863358
(3R)-N-(2-chloro-4-fluoro-5-methylphenyl)-3-(hydroxymethyl)morpholine-4-carboxamide
CID 125169396
1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-(1,4-dioxan-2-ylmethyl)urea
CID 118765538
(3aR,6aR)-N-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide
CID 133115117
(2-chloro-4-methylphenyl)-[3-(hydroxymethyl)morpholin-4-yl]methanone
CID 106861970
3-(azepane-1-carbonylamino)-4-chlorobenzoic acid
CID 61188522
(2-chloro-4-fluorophenyl)-[(3R)-3-(hydroxymethyl)morpholin-4-yl]methanone
CID 97040195
(3,4-dimethoxyphenyl)-[3-(hydroxymethyl)morpholin-4-yl]methanone
CID 84581547
N-[2-chloro-5-(morpholine-4-carbonyl)phenyl]methanesulfonamide
CID 49014229
[(3R)-3-(hydroxymethyl)morpholin-4-yl]-phenylmethanone;hydrochloride
CID 118953500
[3-(hydroxymethyl)morpholin-4-yl]-(1H-indol-6-yl)methanone
CID 112531994
4-[(3S)-3-(hydroxymethyl)morpholine-4-carbonyl]benzonitrile
CID 97040212

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-(hydroxymethyl)morpholine-4-carboxamide?
The IUPAC name of (3S)-N-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-(hydroxymethyl)morpholine-4-carboxamide (CID 97276126) is (3S)-N-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-(hydroxymethyl)morpholine-4-carboxamide.
What is the SMILES notation for (3S)-N-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-(hydroxymethyl)morpholine-4-carboxamide?
The canonical SMILES for (3S)-N-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-(hydroxymethyl)morpholine-4-carboxamide is O=C(c1ccc(Cl)c(NC(=O)N2CCOC[C@@H]2CO)c1)N1CCCC1.
What is the InChIKey of (3S)-N-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-(hydroxymethyl)morpholine-4-carboxamide?
The InChIKey is ZHEXPOXQIYQJQC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22ClN3O4/c18-14-4-3-12(16(23)20-5-1-2-6-20)9-15(14)19-17(24)21-7-8-25-11-13(21)10-22/h3-4,9,13,22H,1-2,5-8,10-11H2,(H,19,24)/t13-/m0/s1.
What are the key properties of (3S)-N-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-(hydroxymethyl)morpholine-4-carboxamide?
(3S)-N-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-(hydroxymethyl)morpholine-4-carboxamide has a molecular weight of 367.83 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-(hydroxymethyl)morpholine-4-carboxamide is sourced from PubChem (CID 97276126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).