tert-butyl N-[4-[(2S)-pyrrolidin-2-yl]phenyl]carbamate

C15H22N2O2 — CID 130779938

IUPACtert-butyl N-[4-[(2S)-pyrrolidin-2-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc([C@@H]2CCCN2)cc1
InChIInChI=1S/C15H22N2O2/c1-15(2,3)19-14(18)17-12-8-6-11(7-9-12)13-5-4-10-16-13/h6-9,13,16H,4-5,10H2,1-3H3,(H,17,18)/t13-/m0/s1
InChIKeyCXHNFTOVSHLDND-ZDUSSCGKSA-N
MW262.35 g/mol
LogP3.46
Rot. Bonds2

About tert-butyl N-[4-[(2S)-pyrrolidin-2-yl]phenyl]carbamate

tert-butyl N-[4-[(2S)-pyrrolidin-2-yl]phenyl]carbamate (PubChem CID 130779938) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is tert-butyl N-[4-[(2S)-pyrrolidin-2-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(2S)-pyrrolidin-2-yl]phenyl]carbamate
PubChem CID130779938
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Nametert-butyl N-[4-[(2S)-pyrrolidin-2-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc([C@@H]2CCCN2)cc1
InChIInChI=1S/C15H22N2O2/c1-15(2,3)19-14(18)17-12-8-6-11(7-9-12)13-5-4-10-16-13/h6-9,13,16H,4-5,10H2,1-3H3,(H,17,18)/t13-/m0/s1
InChIKeyCXHNFTOVSHLDND-ZDUSSCGKSA-N
XLogP3.46
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-(2-bromo-5-piperidin-2-ylphenyl)carbamate
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CID 141363740
ethyl (2R,3S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylate;ethyl (2S,3R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylate
CID 154809531
methylidene-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-[4-(pyrrolidine-2-carbonylamino)phenyl]azanium
CID 90882454
tert-butyl N-[3-[(2R)-azetidin-2-yl]phenyl]carbamate
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tert-butyl N-[4-[(piperidin-2-ylmethylamino)methyl]phenyl]carbamate
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tert-butyl N-(2-piperidin-2-ylphenyl)carbamate
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methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexane-1-carboxylate
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tert-butyl N-(4-morpholin-2-ylphenyl)carbamate
CID 117446363
tert-butyl N-[4-[(cyclohexylamino)methyl]phenyl]carbamate
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tert-butyl N-[4-[(cycloheptylamino)methyl]phenyl]carbamate
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methyl N-[4-(pyrrolidine-2-carbonylamino)phenyl]carbamate
CID 43712644

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(2S)-pyrrolidin-2-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(2S)-pyrrolidin-2-yl]phenyl]carbamate (CID 130779938) is tert-butyl N-[4-[(2S)-pyrrolidin-2-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(2S)-pyrrolidin-2-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(2S)-pyrrolidin-2-yl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc([C@@H]2CCCN2)cc1.
What is the InChIKey of tert-butyl N-[4-[(2S)-pyrrolidin-2-yl]phenyl]carbamate?
The InChIKey is CXHNFTOVSHLDND-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-15(2,3)19-14(18)17-12-8-6-11(7-9-12)13-5-4-10-16-13/h6-9,13,16H,4-5,10H2,1-3H3,(H,17,18)/t13-/m0/s1.
What are the key properties of tert-butyl N-[4-[(2S)-pyrrolidin-2-yl]phenyl]carbamate?
tert-butyl N-[4-[(2S)-pyrrolidin-2-yl]phenyl]carbamate has a molecular weight of 262.35 g/mol, XLogP of 3.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(2S)-pyrrolidin-2-yl]phenyl]carbamate is sourced from PubChem (CID 130779938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).