[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-(1-hydroxy-3-methoxypropan-2-yl)carbamic acid

C15H20F2N2O4 — CID 71014369

IUPAC[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-(1-hydroxy-3-methoxypropan-2-yl)carbamic acid
SMILESCOCC(CO)N(C(=O)O)[C@@H]1CNC[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C15H20F2N2O4/c1-23-8-10(7-20)19(15(21)22)14-6-18-5-11(14)9-2-3-12(16)13(17)4-9/h2-4,10-11,14,18,20H,5-8H2,1H3,(H,21,22)/t10?,11-,14+/m0/s1
InChIKeyHAXGZZDVFISZJI-SAQKRVJRSA-N
MW330.33 g/mol
LogP1.01
Rot. Bonds6

About [(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-(1-hydroxy-3-methoxypropan-2-yl)carbamic acid

[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-(1-hydroxy-3-methoxypropan-2-yl)carbamic acid (PubChem CID 71014369) has the molecular formula C15H20F2N2O4 and a molecular weight of 330.33 g/mol. Its IUPAC name is [(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-(1-hydroxy-3-methoxypropan-2-yl)carbamic acid.

Molecular Properties

Compound Name[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-(1-hydroxy-3-methoxypropan-2-yl)carbamic acid
PubChem CID71014369
Molecular FormulaC15H20F2N2O4
Molecular Weight330.33 g/mol
Exact Mass330.14
IUPAC Name[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-(1-hydroxy-3-methoxypropan-2-yl)carbamic acid
SMILESCOCC(CO)N(C(=O)O)[C@@H]1CNC[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C15H20F2N2O4/c1-23-8-10(7-20)19(15(21)22)14-6-18-5-11(14)9-2-3-12(16)13(17)4-9/h2-4,10-11,14,18,20H,5-8H2,1H3,(H,21,22)/t10?,11-,14+/m0/s1
InChIKeyHAXGZZDVFISZJI-SAQKRVJRSA-N
XLogP1.01
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-(1-hydroxy-3-methoxypropan-2-yl)carbamic acid?
The IUPAC name of [(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-(1-hydroxy-3-methoxypropan-2-yl)carbamic acid (CID 71014369) is [(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-(1-hydroxy-3-methoxypropan-2-yl)carbamic acid.
What is the SMILES notation for [(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-(1-hydroxy-3-methoxypropan-2-yl)carbamic acid?
The canonical SMILES for [(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-(1-hydroxy-3-methoxypropan-2-yl)carbamic acid is COCC(CO)N(C(=O)O)[C@@H]1CNC[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of [(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-(1-hydroxy-3-methoxypropan-2-yl)carbamic acid?
The InChIKey is HAXGZZDVFISZJI-SAQKRVJRSA-N. The full InChI is InChI=1S/C15H20F2N2O4/c1-23-8-10(7-20)19(15(21)22)14-6-18-5-11(14)9-2-3-12(16)13(17)4-9/h2-4,10-11,14,18,20H,5-8H2,1H3,(H,21,22)/t10?,11-,14+/m0/s1.
What are the key properties of [(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-(1-hydroxy-3-methoxypropan-2-yl)carbamic acid?
[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-(1-hydroxy-3-methoxypropan-2-yl)carbamic acid has a molecular weight of 330.33 g/mol, XLogP of 1.01, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-(1-hydroxy-3-methoxypropan-2-yl)carbamic acid is sourced from PubChem (CID 71014369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).