(3S)-N,N-bis(cyanomethyl)-1-[(2R)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide

C13H18N4O3 — CID 9364870

IUPAC(3S)-N,N-bis(cyanomethyl)-1-[(2R)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCOC[C@@H](C)N1C[C@@H](C(=O)N(CC#N)CC#N)CC1=O
InChIInChI=1S/C13H18N4O3/c1-10(9-20-2)17-8-11(7-12(17)18)13(19)16(5-3-14)6-4-15/h10-11H,5-9H2,1-2H3/t10-,11+/m1/s1
InChIKeyOYNDRLCVZVJSMW-MNOVXSKESA-N
MW278.31 g/mol
LogP-0.25
Rot. Bonds6

About (3S)-N,N-bis(cyanomethyl)-1-[(2R)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide

(3S)-N,N-bis(cyanomethyl)-1-[(2R)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 9364870) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is (3S)-N,N-bis(cyanomethyl)-1-[(2R)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N,N-bis(cyanomethyl)-1-[(2R)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID9364870
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name(3S)-N,N-bis(cyanomethyl)-1-[(2R)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCOC[C@@H](C)N1C[C@@H](C(=O)N(CC#N)CC#N)CC1=O
InChIInChI=1S/C13H18N4O3/c1-10(9-20-2)17-8-11(7-12(17)18)13(19)16(5-3-14)6-4-15/h10-11H,5-9H2,1-2H3/t10-,11+/m1/s1
InChIKeyOYNDRLCVZVJSMW-MNOVXSKESA-N
XLogP-0.25
TPSA97.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-N,N-bis(cyanomethyl)-1-[(2R)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N,N-bis(cyanomethyl)-1-[(2R)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide (CID 9364870) is (3S)-N,N-bis(cyanomethyl)-1-[(2R)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N,N-bis(cyanomethyl)-1-[(2R)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N,N-bis(cyanomethyl)-1-[(2R)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide is COC[C@@H](C)N1C[C@@H](C(=O)N(CC#N)CC#N)CC1=O.
What is the InChIKey of (3S)-N,N-bis(cyanomethyl)-1-[(2R)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is OYNDRLCVZVJSMW-MNOVXSKESA-N. The full InChI is InChI=1S/C13H18N4O3/c1-10(9-20-2)17-8-11(7-12(17)18)13(19)16(5-3-14)6-4-15/h10-11H,5-9H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of (3S)-N,N-bis(cyanomethyl)-1-[(2R)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide?
(3S)-N,N-bis(cyanomethyl)-1-[(2R)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 278.31 g/mol, XLogP of -0.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N,N-bis(cyanomethyl)-1-[(2R)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 9364870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).