benzyl (3S)-3-amino-4-cyanobutanoate

C12H14N2O2 — CID 57089489

IUPACbenzyl (3S)-3-amino-4-cyanobutanoate
SMILESN#CC[C@H](N)CC(=O)OCc1ccccc1
InChIInChI=1S/C12H14N2O2/c13-7-6-11(14)8-12(15)16-9-10-4-2-1-3-5-10/h1-5,11H,6,8-9,14H2/t11-/m0/s1
InChIKeyARGUGOPPZINSCS-NSHDSACASA-N
MW218.26 g/mol
LogP1.36
Rot. Bonds5

About benzyl (3S)-3-amino-4-cyanobutanoate

benzyl (3S)-3-amino-4-cyanobutanoate (PubChem CID 57089489) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is benzyl (3S)-3-amino-4-cyanobutanoate.

Molecular Properties

Compound Namebenzyl (3S)-3-amino-4-cyanobutanoate
PubChem CID57089489
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Namebenzyl (3S)-3-amino-4-cyanobutanoate
SMILESN#CC[C@H](N)CC(=O)OCc1ccccc1
InChIInChI=1S/C12H14N2O2/c13-7-6-11(14)8-12(15)16-9-10-4-2-1-3-5-10/h1-5,11H,6,8-9,14H2/t11-/m0/s1
InChIKeyARGUGOPPZINSCS-NSHDSACASA-N
XLogP1.36
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-amino-3-cyanopropanoate
CID 77260012
benzyl (3S)-3-aminopentanoate
CID 89472657
benzyl 2-cyanoacetate
CID 560818
benzyl 3-cyanopropanoate
CID 14568318
dibenzyl 3-hydroxypentanedioate
CID 23067924
benzyl 4-amino-3-methylpentanoate
CID 174893438
(2R)-3-cyano-2-(phenylmethoxycarbonylamino)propanoic acid
CID 12771374
benzyl 3-amino-4-(2-aminoethylamino)butanoate
CID 152756849
benzyl 3-hydroxybutanoate
CID 562226
benzyl 3,4-dimethylhexanoate
CID 123356915
dibenzyl 2-amino-3-hydroxypentanedioate
CID 150974929
benzyl N-[(2R)-3-cyano-2-methylpropyl]carbamate
CID 70119870

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-amino-4-cyanobutanoate?
The IUPAC name of benzyl (3S)-3-amino-4-cyanobutanoate (CID 57089489) is benzyl (3S)-3-amino-4-cyanobutanoate.
What is the SMILES notation for benzyl (3S)-3-amino-4-cyanobutanoate?
The canonical SMILES for benzyl (3S)-3-amino-4-cyanobutanoate is N#CC[C@H](N)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3S)-3-amino-4-cyanobutanoate?
The InChIKey is ARGUGOPPZINSCS-NSHDSACASA-N. The full InChI is InChI=1S/C12H14N2O2/c13-7-6-11(14)8-12(15)16-9-10-4-2-1-3-5-10/h1-5,11H,6,8-9,14H2/t11-/m0/s1.
What are the key properties of benzyl (3S)-3-amino-4-cyanobutanoate?
benzyl (3S)-3-amino-4-cyanobutanoate has a molecular weight of 218.26 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-amino-4-cyanobutanoate is sourced from PubChem (CID 57089489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).