benzyl (3S)-3-[(2-cyanoethylamino)methyl]pyrrolidine-1-carboxylate

C16H21N3O2 — CID 134211472

IUPACbenzyl (3S)-3-[(2-cyanoethylamino)methyl]pyrrolidine-1-carboxylate
SMILESN#CCCNC[C@@H]1CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H21N3O2/c17-8-4-9-18-11-15-7-10-19(12-15)16(20)21-13-14-5-2-1-3-6-14/h1-3,5-6,15,18H,4,7,9-13H2/t15-/m0/s1
InChIKeyANTVHLOYRPJNBU-HNNXBMFYSA-N
MW287.36 g/mol
LogP2.15
Rot. Bonds6

About benzyl (3S)-3-[(2-cyanoethylamino)methyl]pyrrolidine-1-carboxylate

benzyl (3S)-3-[(2-cyanoethylamino)methyl]pyrrolidine-1-carboxylate (PubChem CID 134211472) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is benzyl (3S)-3-[(2-cyanoethylamino)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-[(2-cyanoethylamino)methyl]pyrrolidine-1-carboxylate
PubChem CID134211472
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Namebenzyl (3S)-3-[(2-cyanoethylamino)methyl]pyrrolidine-1-carboxylate
SMILESN#CCCNC[C@@H]1CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H21N3O2/c17-8-4-9-18-11-15-7-10-19(12-15)16(20)21-13-14-5-2-1-3-6-14/h1-3,5-6,15,18H,4,7,9-13H2/t15-/m0/s1
InChIKeyANTVHLOYRPJNBU-HNNXBMFYSA-N
XLogP2.15
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl (3S)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 58834378
benzyl 2-(2-cyanoethyl)morpholine-4-carboxylate
CID 14882034
benzyl (3S)-3-(bromomethyl)pyrrolidine-1-carboxylate
CID 96555481
benzyl (3R)-3-(cyanomethyl)piperidine-1-carboxylate
CID 177327268
benzyl 3-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1-carboxylate
CID 156595322
benzyl (3R)-3-[[(2-aminoacetyl)amino]methyl]piperidine-1-carboxylate
CID 96552603
benzyl (3S)-3-(2-chloroethyl)pyrrolidine-1-carboxylate
CID 71646510
benzyl (3S)-3-(cyclopropylmethylamino)pyrrolidine-1-carboxylate
CID 168979000
[(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]methanesulfinate
CID 174955964
1-phenylmethoxycarbonylpyrrolidine-3-carboxylate
CID 74447193
benzyl 3-[(trifluoromethylamino)methyl]piperidine-1-carboxylate
CID 71648887
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[(2-cyanoethylamino)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3S)-3-[(2-cyanoethylamino)methyl]pyrrolidine-1-carboxylate (CID 134211472) is benzyl (3S)-3-[(2-cyanoethylamino)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-3-[(2-cyanoethylamino)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3S)-3-[(2-cyanoethylamino)methyl]pyrrolidine-1-carboxylate is N#CCCNC[C@@H]1CCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (3S)-3-[(2-cyanoethylamino)methyl]pyrrolidine-1-carboxylate?
The InChIKey is ANTVHLOYRPJNBU-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H21N3O2/c17-8-4-9-18-11-15-7-10-19(12-15)16(20)21-13-14-5-2-1-3-6-14/h1-3,5-6,15,18H,4,7,9-13H2/t15-/m0/s1.
What are the key properties of benzyl (3S)-3-[(2-cyanoethylamino)methyl]pyrrolidine-1-carboxylate?
benzyl (3S)-3-[(2-cyanoethylamino)methyl]pyrrolidine-1-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-[(2-cyanoethylamino)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 134211472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).