1-[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid

C17H22N2O4 — CID 119904104

IUPAC1-[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid
SMILESCC(C(=O)NC1CCOc2ccccc21)N1CCC(C(=O)O)C1
InChIInChI=1S/C17H22N2O4/c1-11(19-8-6-12(10-19)17(21)22)16(20)18-14-7-9-23-15-5-3-2-4-13(14)15/h2-5,11-12,14H,6-10H2,1H3,(H,18,20)(H,21,22)
InChIKeyPYRQPFYEZXRXGS-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.42
Rot. Bonds4

About 1-[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid

1-[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid (PubChem CID 119904104) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 1-[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid
PubChem CID119904104
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name1-[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid
SMILESCC(C(=O)NC1CCOc2ccccc21)N1CCC(C(=O)O)C1
InChIInChI=1S/C17H22N2O4/c1-11(19-8-6-12(10-19)17(21)22)16(20)18-14-7-9-23-15-5-3-2-4-13(14)15/h2-5,11-12,14H,6-10H2,1H3,(H,18,20)(H,21,22)
InChIKeyPYRQPFYEZXRXGS-UHFFFAOYSA-N
XLogP1.42
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dihydro-2H-chromen-4-yl)-2-(3-methylpiperidin-1-yl)propanamide
CID 86918724
(2R)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 32718919
(2S)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]propanamide
CID 95344485
(2R)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propanamide
CID 124742386
2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-N-(3,4-dihydro-2H-chromen-4-yl)propanamide
CID 86919603
N-(3,4-dihydro-2H-chromen-4-yl)-2-pyrazol-1-ylpropanamide
CID 47156481
(2S)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-methylsulfonylpropanamide
CID 94025535
2-bromo-N-(3,4-dihydro-2H-chromen-4-yl)-3-methylbutanamide
CID 43244721
(2S)-2-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-methylbutanamide
CID 93300423
(2S)-2-bromo-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-methylbutanamide
CID 93300419
1-[1-(2-bromoanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid
CID 119904097
(2R)-2-amino-N-(3,4-dihydro-2H-chromen-4-yl)-2-phenylacetamide
CID 61180627

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid (CID 119904104) is 1-[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid is CC(C(=O)NC1CCOc2ccccc21)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is PYRQPFYEZXRXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-11(19-8-6-12(10-19)17(21)22)16(20)18-14-7-9-23-15-5-3-2-4-13(14)15/h2-5,11-12,14H,6-10H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 1-[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid?
1-[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 318.37 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119904104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).