1-[3-[4-[(Z)-1-amino-2-(oxan-2-ylmethylamino)ethenyl]-3-methylphenyl]prop-2-ynyl]pyrrolidine-2-carboxylic acid

C23H31N3O3 — CID 164857486

IUPAC1-[3-[4-[(Z)-1-amino-2-(oxan-2-ylmethylamino)ethenyl]-3-methylphenyl]prop-2-ynyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(C#CCN2CCCC2C(=O)O)ccc1/C(N)=C/NCC1CCCCO1
InChIInChI=1S/C23H31N3O3/c1-17-14-18(6-4-11-26-12-5-8-22(26)23(27)28)9-10-20(17)21(24)16-25-15-19-7-2-3-13-29-19/h9-10,14,16,19,22,25H,2-3,5,7-8,11-13,15,24H2,1H3,(H,27,28)/b21-16-
InChIKeyXVKHGVIKPUQJFJ-PGMHBOJBSA-N
MW397.52 g/mol
LogP2.31
Rot. Bonds6

About 1-[3-[4-[(Z)-1-amino-2-(oxan-2-ylmethylamino)ethenyl]-3-methylphenyl]prop-2-ynyl]pyrrolidine-2-carboxylic acid

1-[3-[4-[(Z)-1-amino-2-(oxan-2-ylmethylamino)ethenyl]-3-methylphenyl]prop-2-ynyl]pyrrolidine-2-carboxylic acid (PubChem CID 164857486) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-[3-[4-[(Z)-1-amino-2-(oxan-2-ylmethylamino)ethenyl]-3-methylphenyl]prop-2-ynyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-[4-[(Z)-1-amino-2-(oxan-2-ylmethylamino)ethenyl]-3-methylphenyl]prop-2-ynyl]pyrrolidine-2-carboxylic acid
PubChem CID164857486
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name1-[3-[4-[(Z)-1-amino-2-(oxan-2-ylmethylamino)ethenyl]-3-methylphenyl]prop-2-ynyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(C#CCN2CCCC2C(=O)O)ccc1/C(N)=C/NCC1CCCCO1
InChIInChI=1S/C23H31N3O3/c1-17-14-18(6-4-11-26-12-5-8-22(26)23(27)28)9-10-20(17)21(24)16-25-15-19-7-2-3-13-29-19/h9-10,14,16,19,22,25H,2-3,5,7-8,11-13,15,24H2,1H3,(H,27,28)/b21-16-
InChIKeyXVKHGVIKPUQJFJ-PGMHBOJBSA-N
XLogP2.31
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-(4-but-1-ynyl-2-methylphenyl)-N'-(oxan-2-ylmethyl)ethene-1,2-diamine
CID 164858003
(Z)-1-[2-methyl-4-[3-(propan-2-ylamino)prop-1-ynyl]phenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine
CID 164857924
N-[4-[(Z)-1-amino-2-(oxan-2-ylmethylamino)ethenyl]-3-methylphenyl]-2-cyclopropylacetamide
CID 164857676
(Z)-1-[2-methyl-4-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]phenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine
CID 164857749
(Z)-1-[4-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-2-methylphenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine
CID 164857931
(Z)-1-[4-(2,5-diazaspiro[3.4]octan-2-yl)-2-methylphenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine
CID 164857557
(Z)-1-[5-[3-(4,4-difluoropiperidin-1-yl)prop-1-ynyl]-3-methyl-2-pyridinyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine
CID 164857603
(Z)-1-[2-methyl-4-(2-pyridin-2-yl-2,6-diazaspiro[3.3]heptan-6-yl)phenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine
CID 164857170
1-(oxan-2-ylmethyl)piperidine-2-carboxylic acid
CID 43441213
(Z)-1-[4-(2-cyclopropylethynyl)-2-methylphenyl]-N'-(morpholin-3-ylmethyl)ethene-1,2-diamine
CID 164857963
5-methyl-2-(oxan-2-ylmethylamino)benzoic acid
CID 62516569
oxan-2-ylmethylcarbamoyl 4-(2-cyclopropylethynyl)-2-methylbenzenecarboximidate
CID 164858502

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(Z)-1-amino-2-(oxan-2-ylmethylamino)ethenyl]-3-methylphenyl]prop-2-ynyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[3-[4-[(Z)-1-amino-2-(oxan-2-ylmethylamino)ethenyl]-3-methylphenyl]prop-2-ynyl]pyrrolidine-2-carboxylic acid (CID 164857486) is 1-[3-[4-[(Z)-1-amino-2-(oxan-2-ylmethylamino)ethenyl]-3-methylphenyl]prop-2-ynyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-[4-[(Z)-1-amino-2-(oxan-2-ylmethylamino)ethenyl]-3-methylphenyl]prop-2-ynyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[3-[4-[(Z)-1-amino-2-(oxan-2-ylmethylamino)ethenyl]-3-methylphenyl]prop-2-ynyl]pyrrolidine-2-carboxylic acid is Cc1cc(C#CCN2CCCC2C(=O)O)ccc1/C(N)=C/NCC1CCCCO1.
What is the InChIKey of 1-[3-[4-[(Z)-1-amino-2-(oxan-2-ylmethylamino)ethenyl]-3-methylphenyl]prop-2-ynyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XVKHGVIKPUQJFJ-PGMHBOJBSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-17-14-18(6-4-11-26-12-5-8-22(26)23(27)28)9-10-20(17)21(24)16-25-15-19-7-2-3-13-29-19/h9-10,14,16,19,22,25H,2-3,5,7-8,11-13,15,24H2,1H3,(H,27,28)/b21-16-.
What are the key properties of 1-[3-[4-[(Z)-1-amino-2-(oxan-2-ylmethylamino)ethenyl]-3-methylphenyl]prop-2-ynyl]pyrrolidine-2-carboxylic acid?
1-[3-[4-[(Z)-1-amino-2-(oxan-2-ylmethylamino)ethenyl]-3-methylphenyl]prop-2-ynyl]pyrrolidine-2-carboxylic acid has a molecular weight of 397.52 g/mol, XLogP of 2.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(Z)-1-amino-2-(oxan-2-ylmethylamino)ethenyl]-3-methylphenyl]prop-2-ynyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 164857486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).