(2S)-N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylpyrrolidine-2-carboxamide

C18H23N3O3 — CID 158213516

IUPAC(2S)-N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylpyrrolidine-2-carboxamide
SMILESCN(C(=O)[C@@H]1CCCN1)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O
InChIInChI=1S/C18H23N3O3/c1-18(2)16(22)15(21(3)17(23)13-5-4-8-20-13)12-9-11(10-19)6-7-14(12)24-18/h6-7,9,13,15-16,20,22H,4-5,8H2,1-3H3/t13-,15+,16-/m0/s1
InChIKeyGCJBUKHSLSNOSJ-IMJJTQAJSA-N
MW329.40 g/mol
LogP1.34
Rot. Bonds2

About (2S)-N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylpyrrolidine-2-carboxamide

(2S)-N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 158213516) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is (2S)-N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylpyrrolidine-2-carboxamide
PubChem CID158213516
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name(2S)-N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylpyrrolidine-2-carboxamide
SMILESCN(C(=O)[C@@H]1CCCN1)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O
InChIInChI=1S/C18H23N3O3/c1-18(2)16(22)15(21(3)17(23)13-5-4-8-20-13)12-9-11(10-19)6-7-14(12)24-18/h6-7,9,13,15-16,20,22H,4-5,8H2,1-3H3/t13-,15+,16-/m0/s1
InChIKeyGCJBUKHSLSNOSJ-IMJJTQAJSA-N
XLogP1.34
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylpyrrolidine-2-carboxamide (CID 158213516) is (2S)-N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylpyrrolidine-2-carboxamide is CN(C(=O)[C@@H]1CCCN1)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O.
What is the InChIKey of (2S)-N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is GCJBUKHSLSNOSJ-IMJJTQAJSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-18(2)16(22)15(21(3)17(23)13-5-4-8-20-13)12-9-11(10-19)6-7-14(12)24-18/h6-7,9,13,15-16,20,22H,4-5,8H2,1-3H3/t13-,15+,16-/m0/s1.
What are the key properties of (2S)-N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylpyrrolidine-2-carboxamide?
(2S)-N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 329.40 g/mol, XLogP of 1.34, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 158213516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).