[(3S,4R)-4-phenylpyrrolidin-3-yl]carbamic acid

C11H14N2O2 — CID 71014533

IUPAC[(3S,4R)-4-phenylpyrrolidin-3-yl]carbamic acid
SMILESO=C(O)N[C@@H]1CNC[C@H]1c1ccccc1
InChIInChI=1S/C11H14N2O2/c14-11(15)13-10-7-12-6-9(10)8-4-2-1-3-5-8/h1-5,9-10,12-13H,6-7H2,(H,14,15)/t9-,10+/m0/s1
InChIKeyPWCPICXMNUNVIF-VHSXEESVSA-N
MW206.25 g/mol
LogP1.01
Rot. Bonds2

About [(3S,4R)-4-phenylpyrrolidin-3-yl]carbamic acid

[(3S,4R)-4-phenylpyrrolidin-3-yl]carbamic acid (PubChem CID 71014533) has the molecular formula C11H14N2O2 and a molecular weight of 206.25 g/mol. Its IUPAC name is [(3S,4R)-4-phenylpyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S,4R)-4-phenylpyrrolidin-3-yl]carbamic acid
PubChem CID71014533
Molecular FormulaC11H14N2O2
Molecular Weight206.25 g/mol
Exact Mass206.11
IUPAC Name[(3S,4R)-4-phenylpyrrolidin-3-yl]carbamic acid
SMILESO=C(O)N[C@@H]1CNC[C@H]1c1ccccc1
InChIInChI=1S/C11H14N2O2/c14-11(15)13-10-7-12-6-9(10)8-4-2-1-3-5-8/h1-5,9-10,12-13H,6-7H2,(H,14,15)/t9-,10+/m0/s1
InChIKeyPWCPICXMNUNVIF-VHSXEESVSA-N
XLogP1.01
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-phenylpyrrolidin-3-yl]carbamic acid?
The IUPAC name of [(3S,4R)-4-phenylpyrrolidin-3-yl]carbamic acid (CID 71014533) is [(3S,4R)-4-phenylpyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [(3S,4R)-4-phenylpyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [(3S,4R)-4-phenylpyrrolidin-3-yl]carbamic acid is O=C(O)N[C@@H]1CNC[C@H]1c1ccccc1.
What is the InChIKey of [(3S,4R)-4-phenylpyrrolidin-3-yl]carbamic acid?
The InChIKey is PWCPICXMNUNVIF-VHSXEESVSA-N. The full InChI is InChI=1S/C11H14N2O2/c14-11(15)13-10-7-12-6-9(10)8-4-2-1-3-5-8/h1-5,9-10,12-13H,6-7H2,(H,14,15)/t9-,10+/m0/s1.
What are the key properties of [(3S,4R)-4-phenylpyrrolidin-3-yl]carbamic acid?
[(3S,4R)-4-phenylpyrrolidin-3-yl]carbamic acid has a molecular weight of 206.25 g/mol, XLogP of 1.01, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-phenylpyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 71014533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).