(3S)-N-[3,5-dichloro-4-(2-methoxyethoxy)phenyl]-3-hydroxypyrrolidine-1-carboxamide

C14H18Cl2N2O4 — CID 129372498

IUPAC(3S)-N-[3,5-dichloro-4-(2-methoxyethoxy)phenyl]-3-hydroxypyrrolidine-1-carboxamide
SMILESCOCCOc1c(Cl)cc(NC(=O)N2CC[C@H](O)C2)cc1Cl
InChIInChI=1S/C14H18Cl2N2O4/c1-21-4-5-22-13-11(15)6-9(7-12(13)16)17-14(20)18-3-2-10(19)8-18/h6-7,10,19H,2-5,8H2,1H3,(H,17,20)/t10-/m0/s1
InChIKeyZXMDSCCIPXCQCS-JTQLQIEISA-N
MW349.21 g/mol
LogP2.62
Rot. Bonds5

About (3S)-N-[3,5-dichloro-4-(2-methoxyethoxy)phenyl]-3-hydroxypyrrolidine-1-carboxamide

(3S)-N-[3,5-dichloro-4-(2-methoxyethoxy)phenyl]-3-hydroxypyrrolidine-1-carboxamide (PubChem CID 129372498) has the molecular formula C14H18Cl2N2O4 and a molecular weight of 349.21 g/mol. Its IUPAC name is (3S)-N-[3,5-dichloro-4-(2-methoxyethoxy)phenyl]-3-hydroxypyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3,5-dichloro-4-(2-methoxyethoxy)phenyl]-3-hydroxypyrrolidine-1-carboxamide
PubChem CID129372498
Molecular FormulaC14H18Cl2N2O4
Molecular Weight349.21 g/mol
Exact Mass348.06
IUPAC Name(3S)-N-[3,5-dichloro-4-(2-methoxyethoxy)phenyl]-3-hydroxypyrrolidine-1-carboxamide
SMILESCOCCOc1c(Cl)cc(NC(=O)N2CC[C@H](O)C2)cc1Cl
InChIInChI=1S/C14H18Cl2N2O4/c1-21-4-5-22-13-11(15)6-9(7-12(13)16)17-14(20)18-3-2-10(19)8-18/h6-7,10,19H,2-5,8H2,1H3,(H,17,20)/t10-/m0/s1
InChIKeyZXMDSCCIPXCQCS-JTQLQIEISA-N
XLogP2.62
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[[3,5-dichloro-4-(2-methoxyethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122088694
(3R)-N-(7-chloro-2-ethyl-3-methyl-1-benzofuran-5-yl)-3-hydroxypyrrolidine-1-carboxamide
CID 118780562
(2S,4S)-N-[3,5-dichloro-4-(2-methoxyethoxy)phenyl]-2-methylpiperidine-4-carboxamide
CID 120641196
N-(3,5-dichlorophenyl)-4-hydroxypiperidine-1-carboxamide
CID 113223015
(3R)-3-hydroxy-N-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 63362733
(3R)-N-(3,4-dichlorophenyl)-3-hydroxypiperidine-1-carboxamide
CID 40973267
(3R)-3-hydroxy-N-(4-methoxy-3-methylphenyl)pyrrolidine-1-carboxamide
CID 111431474
1-[[3-chloro-2-(2-methoxyethoxy)phenyl]carbamoyl]piperidine-4-carboxylic acid
CID 122078161
N-(4-ethoxy-3-methylphenyl)-3-hydroxypyrrolidine-1-carboxamide
CID 84600938
(3R)-N-(3,4-dimethylphenyl)-3-hydroxypyrrolidine-1-carboxamide
CID 111430925
(3R)-3-hydroxy-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide
CID 111430995
(3R)-N-(5-chloro-2-methoxyphenyl)-3-hydroxypyrrolidine-1-carboxamide
CID 111430962

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3,5-dichloro-4-(2-methoxyethoxy)phenyl]-3-hydroxypyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-[3,5-dichloro-4-(2-methoxyethoxy)phenyl]-3-hydroxypyrrolidine-1-carboxamide (CID 129372498) is (3S)-N-[3,5-dichloro-4-(2-methoxyethoxy)phenyl]-3-hydroxypyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[3,5-dichloro-4-(2-methoxyethoxy)phenyl]-3-hydroxypyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-[3,5-dichloro-4-(2-methoxyethoxy)phenyl]-3-hydroxypyrrolidine-1-carboxamide is COCCOc1c(Cl)cc(NC(=O)N2CC[C@H](O)C2)cc1Cl.
What is the InChIKey of (3S)-N-[3,5-dichloro-4-(2-methoxyethoxy)phenyl]-3-hydroxypyrrolidine-1-carboxamide?
The InChIKey is ZXMDSCCIPXCQCS-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18Cl2N2O4/c1-21-4-5-22-13-11(15)6-9(7-12(13)16)17-14(20)18-3-2-10(19)8-18/h6-7,10,19H,2-5,8H2,1H3,(H,17,20)/t10-/m0/s1.
What are the key properties of (3S)-N-[3,5-dichloro-4-(2-methoxyethoxy)phenyl]-3-hydroxypyrrolidine-1-carboxamide?
(3S)-N-[3,5-dichloro-4-(2-methoxyethoxy)phenyl]-3-hydroxypyrrolidine-1-carboxamide has a molecular weight of 349.21 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3,5-dichloro-4-(2-methoxyethoxy)phenyl]-3-hydroxypyrrolidine-1-carboxamide is sourced from PubChem (CID 129372498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).