2-[(3S,4R)-3-amino-4-(3,4-difluorophenyl)pyrrolidin-1-yl]-1-chloro-3-methoxypropan-1-ol

C14H19ClF2N2O2 — CID 135379397

IUPAC2-[(3S,4R)-3-amino-4-(3,4-difluorophenyl)pyrrolidin-1-yl]-1-chloro-3-methoxypropan-1-ol
SMILESCOCC(C(O)Cl)N1C[C@@H](N)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C14H19ClF2N2O2/c1-21-7-13(14(15)20)19-5-9(12(18)6-19)8-2-3-10(16)11(17)4-8/h2-4,9,12-14,20H,5-7,18H2,1H3/t9-,12+,13?,14?/m0/s1
InChIKeyKTRRYKXEKVHGAV-VFEZIHALSA-N
MW320.77 g/mol
LogP1.26
Rot. Bonds5

About 2-[(3S,4R)-3-amino-4-(3,4-difluorophenyl)pyrrolidin-1-yl]-1-chloro-3-methoxypropan-1-ol

2-[(3S,4R)-3-amino-4-(3,4-difluorophenyl)pyrrolidin-1-yl]-1-chloro-3-methoxypropan-1-ol (PubChem CID 135379397) has the molecular formula C14H19ClF2N2O2 and a molecular weight of 320.77 g/mol. Its IUPAC name is 2-[(3S,4R)-3-amino-4-(3,4-difluorophenyl)pyrrolidin-1-yl]-1-chloro-3-methoxypropan-1-ol.

Molecular Properties

Compound Name2-[(3S,4R)-3-amino-4-(3,4-difluorophenyl)pyrrolidin-1-yl]-1-chloro-3-methoxypropan-1-ol
PubChem CID135379397
Molecular FormulaC14H19ClF2N2O2
Molecular Weight320.77 g/mol
Exact Mass320.11
IUPAC Name2-[(3S,4R)-3-amino-4-(3,4-difluorophenyl)pyrrolidin-1-yl]-1-chloro-3-methoxypropan-1-ol
SMILESCOCC(C(O)Cl)N1C[C@@H](N)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C14H19ClF2N2O2/c1-21-7-13(14(15)20)19-5-9(12(18)6-19)8-2-3-10(16)11(17)4-8/h2-4,9,12-14,20H,5-7,18H2,1H3/t9-,12+,13?,14?/m0/s1
InChIKeyKTRRYKXEKVHGAV-VFEZIHALSA-N
XLogP1.26
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.77
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-amino-4-(3,4-difluorophenyl)pyrrolidin-1-yl]-1-chloro-3-methoxypropan-1-ol?
The IUPAC name of 2-[(3S,4R)-3-amino-4-(3,4-difluorophenyl)pyrrolidin-1-yl]-1-chloro-3-methoxypropan-1-ol (CID 135379397) is 2-[(3S,4R)-3-amino-4-(3,4-difluorophenyl)pyrrolidin-1-yl]-1-chloro-3-methoxypropan-1-ol.
What is the SMILES notation for 2-[(3S,4R)-3-amino-4-(3,4-difluorophenyl)pyrrolidin-1-yl]-1-chloro-3-methoxypropan-1-ol?
The canonical SMILES for 2-[(3S,4R)-3-amino-4-(3,4-difluorophenyl)pyrrolidin-1-yl]-1-chloro-3-methoxypropan-1-ol is COCC(C(O)Cl)N1C[C@@H](N)[C@H](c2ccc(F)c(F)c2)C1.
What is the InChIKey of 2-[(3S,4R)-3-amino-4-(3,4-difluorophenyl)pyrrolidin-1-yl]-1-chloro-3-methoxypropan-1-ol?
The InChIKey is KTRRYKXEKVHGAV-VFEZIHALSA-N. The full InChI is InChI=1S/C14H19ClF2N2O2/c1-21-7-13(14(15)20)19-5-9(12(18)6-19)8-2-3-10(16)11(17)4-8/h2-4,9,12-14,20H,5-7,18H2,1H3/t9-,12+,13?,14?/m0/s1.
What are the key properties of 2-[(3S,4R)-3-amino-4-(3,4-difluorophenyl)pyrrolidin-1-yl]-1-chloro-3-methoxypropan-1-ol?
2-[(3S,4R)-3-amino-4-(3,4-difluorophenyl)pyrrolidin-1-yl]-1-chloro-3-methoxypropan-1-ol has a molecular weight of 320.77 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-amino-4-(3,4-difluorophenyl)pyrrolidin-1-yl]-1-chloro-3-methoxypropan-1-ol is sourced from PubChem (CID 135379397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).