(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrazol-1-ylpropanoic acid

C19H21N3O4 — CID 137463529

IUPAC(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrazol-1-ylpropanoic acid
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)O[C@H](Cn1cccn1)C(=O)O
InChIInChI=1S/C19H21N3O4/c23-18(24)16(11-22-9-3-8-20-22)26-19(25)21-17-14-6-1-4-12(14)10-13-5-2-7-15(13)17/h3,8-10,16H,1-2,4-7,11H2,(H,21,25)(H,23,24)/t16-/m1/s1
InChIKeyUWEHXZNQJAVZHX-MRXNPFEDSA-N
MW355.39 g/mol
LogP2.56
Rot. Bonds5

About (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrazol-1-ylpropanoic acid

(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrazol-1-ylpropanoic acid (PubChem CID 137463529) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrazol-1-ylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrazol-1-ylpropanoic acid
PubChem CID137463529
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrazol-1-ylpropanoic acid
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)O[C@H](Cn1cccn1)C(=O)O
InChIInChI=1S/C19H21N3O4/c23-18(24)16(11-22-9-3-8-20-22)26-19(25)21-17-14-6-1-4-12(14)10-13-5-2-7-15(13)17/h3,8-10,16H,1-2,4-7,11H2,(H,21,25)(H,23,24)/t16-/m1/s1
InChIKeyUWEHXZNQJAVZHX-MRXNPFEDSA-N
XLogP2.56
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-2-methyl-4-oxobutan-2-yl]oxy-3-pyrazol-1-ylpropanoic acid;2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrazol-1-ylpropanoic acid
CID 175030196
2-[(2-methyl-6-propan-2-ylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoic acid
CID 137463301
ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(3-methylpyrazol-1-yl)propanoate
CID 137473076
2-[(2-chloro-6-ethylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoic acid
CID 170188201
ethyl 2-[(2,6-dimethylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate
CID 137462840
(2R)-2-[2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-2-oxo-1-phenylethoxy]-3-methoxypropanoic acid;(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-methoxypropanoic acid
CID 175979842
cyclopentyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoate
CID 150754243
ethyl 2-[(2-chloro-6-methylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate
CID 150038070
benzyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoate;benzyl 2-hydroxy-3-pyrimidin-2-ylpropanoate;ethyl 2-hydroxy-3-pyrimidin-2-ylpropanoate;(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrimidin-2-ylpropanoic acid;2-hydroxy-3-pyrimidin-2-ylpropanoic acid
CID 158925852
ethyl 2-[(3-chloro-2,6-difluorophenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate
CID 150320487
ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(oxan-4-yloxy)propanoate
CID 170188192
1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamic acid;propan-2-yl 3-pyrimidin-2-ylpropanoate
CID 171501050

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrazol-1-ylpropanoic acid?
The IUPAC name of (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrazol-1-ylpropanoic acid (CID 137463529) is (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrazol-1-ylpropanoic acid.
What is the SMILES notation for (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrazol-1-ylpropanoic acid?
The canonical SMILES for (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrazol-1-ylpropanoic acid is O=C(Nc1c2c(cc3c1CCC3)CCC2)O[C@H](Cn1cccn1)C(=O)O.
What is the InChIKey of (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrazol-1-ylpropanoic acid?
The InChIKey is UWEHXZNQJAVZHX-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H21N3O4/c23-18(24)16(11-22-9-3-8-20-22)26-19(25)21-17-14-6-1-4-12(14)10-13-5-2-7-15(13)17/h3,8-10,16H,1-2,4-7,11H2,(H,21,25)(H,23,24)/t16-/m1/s1.
What are the key properties of (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrazol-1-ylpropanoic acid?
(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrazol-1-ylpropanoic acid has a molecular weight of 355.39 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrazol-1-ylpropanoic acid is sourced from PubChem (CID 137463529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).