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

C15H22N2O2 — CID 71014333

IUPACtert-butyl-[(3S,4R)-4-phenylpyrrolidin-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H]1CNC[C@H]1c1ccccc1
InChIInChI=1S/C15H22N2O2/c1-15(2,3)17(14(18)19)13-10-16-9-12(13)11-7-5-4-6-8-11/h4-8,12-13,16H,9-10H2,1-3H3,(H,18,19)/t12-,13+/m0/s1
InChIKeyZCXYVKATWFKWOG-QWHCGFSZSA-N
MW262.35 g/mol
LogP2.52
Rot. Bonds2

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

tert-butyl-[(3S,4R)-4-phenylpyrrolidin-3-yl]carbamic acid (PubChem CID 71014333) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is tert-butyl-[(3S,4R)-4-phenylpyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(3S,4R)-4-phenylpyrrolidin-3-yl]carbamic acid
PubChem CID71014333
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Nametert-butyl-[(3S,4R)-4-phenylpyrrolidin-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H]1CNC[C@H]1c1ccccc1
InChIInChI=1S/C15H22N2O2/c1-15(2,3)17(14(18)19)13-10-16-9-12(13)11-7-5-4-6-8-11/h4-8,12-13,16H,9-10H2,1-3H3,(H,18,19)/t12-,13+/m0/s1
InChIKeyZCXYVKATWFKWOG-QWHCGFSZSA-N
XLogP2.52
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3S,4R)-4-phenylpyrrolidin-3-yl]carbamic acid?
The IUPAC name of tert-butyl-[(3S,4R)-4-phenylpyrrolidin-3-yl]carbamic acid (CID 71014333) is tert-butyl-[(3S,4R)-4-phenylpyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(3S,4R)-4-phenylpyrrolidin-3-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(3S,4R)-4-phenylpyrrolidin-3-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@@H]1CNC[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl-[(3S,4R)-4-phenylpyrrolidin-3-yl]carbamic acid?
The InChIKey is ZCXYVKATWFKWOG-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-15(2,3)17(14(18)19)13-10-16-9-12(13)11-7-5-4-6-8-11/h4-8,12-13,16H,9-10H2,1-3H3,(H,18,19)/t12-,13+/m0/s1.
What are the key properties of tert-butyl-[(3S,4R)-4-phenylpyrrolidin-3-yl]carbamic acid?
tert-butyl-[(3S,4R)-4-phenylpyrrolidin-3-yl]carbamic acid has a molecular weight of 262.35 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3S,4R)-4-phenylpyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 71014333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).