(2S)-N-[(1R)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-2-(hydroxymethyl)morpholine-4-carboxamide

C16H19ClN2O4 — CID 96523126

IUPAC(2S)-N-[(1R)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-2-(hydroxymethyl)morpholine-4-carboxamide
SMILESC[C@@H](NC(=O)N1CCO[C@H](CO)C1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C16H19ClN2O4/c1-10(15-7-11-6-12(17)2-3-14(11)23-15)18-16(21)19-4-5-22-13(8-19)9-20/h2-3,6-7,10,13,20H,4-5,8-9H2,1H3,(H,18,21)/t10-,13+/m1/s1
InChIKeyWSASLEQXQWTIPF-MFKMUULPSA-N
MW338.79 g/mol
LogP2.55
Rot. Bonds3

About (2S)-N-[(1R)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-2-(hydroxymethyl)morpholine-4-carboxamide

(2S)-N-[(1R)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-2-(hydroxymethyl)morpholine-4-carboxamide (PubChem CID 96523126) has the molecular formula C16H19ClN2O4 and a molecular weight of 338.79 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-2-(hydroxymethyl)morpholine-4-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-2-(hydroxymethyl)morpholine-4-carboxamide
PubChem CID96523126
Molecular FormulaC16H19ClN2O4
Molecular Weight338.79 g/mol
Exact Mass338.10
IUPAC Name(2S)-N-[(1R)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-2-(hydroxymethyl)morpholine-4-carboxamide
SMILESC[C@@H](NC(=O)N1CCO[C@H](CO)C1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C16H19ClN2O4/c1-10(15-7-11-6-12(17)2-3-14(11)23-15)18-16(21)19-4-5-22-13(8-19)9-20/h2-3,6-7,10,13,20H,4-5,8-9H2,1H3,(H,18,21)/t10-,13+/m1/s1
InChIKeyWSASLEQXQWTIPF-MFKMUULPSA-N
XLogP2.55
TPSA74.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(1S)-1-(4-chlorophenyl)-3-methylbutyl]-2-(hydroxymethyl)morpholine-4-carboxamide
CID 96526050
N-[1-(5-chloro-1-benzofuran-2-yl)ethyl]-3-(4-methylpiperazin-1-yl)propanamide
CID 46969665
2-[4-(5-chloro-1-benzofuran-2-carbonyl)morpholin-2-yl]acetic acid
CID 119247536
1-[1-(5-chloro-1-benzofuran-2-yl)ethyl]-3-(3-hydroxypropyl)urea
CID 111435193
N'-[1-(5-chloro-1-benzofuran-2-yl)ethyl]-N-methylpentanediamide
CID 86803113
(3R)-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
CID 51592258
N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-1-(1-methylpiperidin-4-yl)piperidine-4-carboxamide
CID 51592266
2-(4-chlorophenyl)-1-[2-(hydroxymethyl)morpholin-4-yl]ethanone
CID 81208288
3-[[2-(hydroxymethyl)morpholine-4-carbonyl]amino]-2-methylpropanoic acid
CID 81204422
(1R,2R,4R)-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 51592300
1-benzofuran-2-yl-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 81208517
3-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]propanamide
CID 51872981

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-2-(hydroxymethyl)morpholine-4-carboxamide?
The IUPAC name of (2S)-N-[(1R)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-2-(hydroxymethyl)morpholine-4-carboxamide (CID 96523126) is (2S)-N-[(1R)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-2-(hydroxymethyl)morpholine-4-carboxamide.
What is the SMILES notation for (2S)-N-[(1R)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-2-(hydroxymethyl)morpholine-4-carboxamide?
The canonical SMILES for (2S)-N-[(1R)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-2-(hydroxymethyl)morpholine-4-carboxamide is C[C@@H](NC(=O)N1CCO[C@H](CO)C1)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of (2S)-N-[(1R)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-2-(hydroxymethyl)morpholine-4-carboxamide?
The InChIKey is WSASLEQXQWTIPF-MFKMUULPSA-N. The full InChI is InChI=1S/C16H19ClN2O4/c1-10(15-7-11-6-12(17)2-3-14(11)23-15)18-16(21)19-4-5-22-13(8-19)9-20/h2-3,6-7,10,13,20H,4-5,8-9H2,1H3,(H,18,21)/t10-,13+/m1/s1.
What are the key properties of (2S)-N-[(1R)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-2-(hydroxymethyl)morpholine-4-carboxamide?
(2S)-N-[(1R)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-2-(hydroxymethyl)morpholine-4-carboxamide has a molecular weight of 338.79 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-2-(hydroxymethyl)morpholine-4-carboxamide is sourced from PubChem (CID 96523126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).