tert-butyl (2S)-2-(3-cyanophenyl)pyrrolidine-1-carboxylate

C16H20N2O2 — CID 91798847

IUPACtert-butyl (2S)-2-(3-cyanophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1cccc(C#N)c1
InChIInChI=1S/C16H20N2O2/c1-16(2,3)20-15(19)18-9-5-8-14(18)13-7-4-6-12(10-13)11-17/h4,6-7,10,14H,5,8-9H2,1-3H3/t14-/m0/s1
InChIKeyBXDNVGQACLDTAS-AWEZNQCLSA-N
MW272.35 g/mol
LogP3.63
Rot. Bonds1

About tert-butyl (2S)-2-(3-cyanophenyl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(3-cyanophenyl)pyrrolidine-1-carboxylate (PubChem CID 91798847) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is tert-butyl (2S)-2-(3-cyanophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(3-cyanophenyl)pyrrolidine-1-carboxylate
PubChem CID91798847
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Nametert-butyl (2S)-2-(3-cyanophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1cccc(C#N)c1
InChIInChI=1S/C16H20N2O2/c1-16(2,3)20-15(19)18-9-5-8-14(18)13-7-4-6-12(10-13)11-17/h4,6-7,10,14H,5,8-9H2,1-3H3/t14-/m0/s1
InChIKeyBXDNVGQACLDTAS-AWEZNQCLSA-N
XLogP3.63
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 45073984
tert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate
CID 86332501
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
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tert-butyl 2-(3-trimethylsilylphenyl)pyrrolidine-1-carboxylate
CID 71207301
tert-butyl 2-(3-chloro-4-cyanophenyl)piperidine-1-carboxylate
CID 170718458
tert-butyl 2-(3-ethoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 74889513
tert-butyl 2-[5-(3-cyanophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxylate
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tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate
CID 65142557
2-methoxy-2-[3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]acetic acid
CID 69333063
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 86309421
tert-butyl 2-[2-(3-cyanophenyl)-2-oxoethyl]azocane-1-carboxylate
CID 114239633

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(3-cyanophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(3-cyanophenyl)pyrrolidine-1-carboxylate (CID 91798847) is tert-butyl (2S)-2-(3-cyanophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(3-cyanophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(3-cyanophenyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1cccc(C#N)c1.
What is the InChIKey of tert-butyl (2S)-2-(3-cyanophenyl)pyrrolidine-1-carboxylate?
The InChIKey is BXDNVGQACLDTAS-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-16(2,3)20-15(19)18-9-5-8-14(18)13-7-4-6-12(10-13)11-17/h4,6-7,10,14H,5,8-9H2,1-3H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(3-cyanophenyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(3-cyanophenyl)pyrrolidine-1-carboxylate has a molecular weight of 272.35 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(3-cyanophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 91798847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).