N-[(3S,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]cyclobutanecarboxamide

C17H22ClFN2O2 — CID 110202567

IUPACN-[(3S,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]cyclobutanecarboxamide
SMILESO=C(N[C@@H]1CN(Cc2ccc(F)cc2Cl)C[C@H]1CO)C1CCC1
InChIInChI=1S/C17H22ClFN2O2/c18-15-6-14(19)5-4-12(15)7-21-8-13(10-22)16(9-21)20-17(23)11-2-1-3-11/h4-6,11,13,16,22H,1-3,7-10H2,(H,20,23)/t13-,16+/m0/s1
InChIKeyMRCLUJVVZKHELZ-XJKSGUPXSA-N
MW340.83 g/mol
LogP2.19
Rot. Bonds5

About N-[(3S,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]cyclobutanecarboxamide

N-[(3S,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]cyclobutanecarboxamide (PubChem CID 110202567) has the molecular formula C17H22ClFN2O2 and a molecular weight of 340.83 g/mol. Its IUPAC name is N-[(3S,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]cyclobutanecarboxamide
PubChem CID110202567
Molecular FormulaC17H22ClFN2O2
Molecular Weight340.83 g/mol
Exact Mass340.14
IUPAC NameN-[(3S,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]cyclobutanecarboxamide
SMILESO=C(N[C@@H]1CN(Cc2ccc(F)cc2Cl)C[C@H]1CO)C1CCC1
InChIInChI=1S/C17H22ClFN2O2/c18-15-6-14(19)5-4-12(15)7-21-8-13(10-22)16(9-21)20-17(23)11-2-1-3-11/h4-6,11,13,16,22H,1-3,7-10H2,(H,20,23)/t13-,16+/m0/s1
InChIKeyMRCLUJVVZKHELZ-XJKSGUPXSA-N
XLogP2.19
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.83
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]cyclobutanecarboxamide?
The IUPAC name of N-[(3S,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]cyclobutanecarboxamide (CID 110202567) is N-[(3S,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[(3S,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[(3S,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]cyclobutanecarboxamide is O=C(N[C@@H]1CN(Cc2ccc(F)cc2Cl)C[C@H]1CO)C1CCC1.
What is the InChIKey of N-[(3S,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]cyclobutanecarboxamide?
The InChIKey is MRCLUJVVZKHELZ-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H22ClFN2O2/c18-15-6-14(19)5-4-12(15)7-21-8-13(10-22)16(9-21)20-17(23)11-2-1-3-11/h4-6,11,13,16,22H,1-3,7-10H2,(H,20,23)/t13-,16+/m0/s1.
What are the key properties of N-[(3S,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]cyclobutanecarboxamide?
N-[(3S,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]cyclobutanecarboxamide has a molecular weight of 340.83 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]cyclobutanecarboxamide is sourced from PubChem (CID 110202567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).