benzyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

C16H19N3O3 — CID 44543394

IUPACbenzyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C16H19N3O3/c1-12(15(20)19-9-5-8-14(19)10-17)18-16(21)22-11-13-6-3-2-4-7-13/h2-4,6-7,12,14H,5,8-9,11H2,1H3,(H,18,21)/t12-,14-/m0/s1
InChIKeyAHUJWMNUJZYLEX-JSGCOSHPSA-N
MW301.35 g/mol
LogP1.82
Rot. Bonds4

About benzyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 44543394) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID44543394
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Namebenzyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C16H19N3O3/c1-12(15(20)19-9-5-8-14(19)10-17)18-16(21)22-11-13-6-3-2-4-7-13/h2-4,6-7,12,14H,5,8-9,11H2,1H3,(H,18,21)/t12-,14-/m0/s1
InChIKeyAHUJWMNUJZYLEX-JSGCOSHPSA-N
XLogP1.82
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 44543394) is benzyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C#N.
What is the InChIKey of benzyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is AHUJWMNUJZYLEX-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-12(15(20)19-9-5-8-14(19)10-17)18-16(21)22-11-13-6-3-2-4-7-13/h2-4,6-7,12,14H,5,8-9,11H2,1H3,(H,18,21)/t12-,14-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 301.35 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 44543394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).