3-[(1-cyclobutyl-3-methylpyrazol-4-yl)oxymethyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid

C22H28N4O5 — CID 170340908

IUPAC3-[(1-cyclobutyl-3-methylpyrazol-4-yl)oxymethyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid
SMILESCc1nn(C2CCC2)cc1OCC1CN(C(=O)O)CC1NC(=O)OCc1ccccc1
InChIInChI=1S/C22H28N4O5/c1-15-20(12-26(24-15)18-8-5-9-18)30-14-17-10-25(22(28)29)11-19(17)23-21(27)31-13-16-6-3-2-4-7-16/h2-4,6-7,12,17-19H,5,8-11,13-14H2,1H3,(H,23,27)(H,28,29)
InChIKeyACRMXEAIRLXVIH-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.20
Rot. Bonds7

About 3-[(1-cyclobutyl-3-methylpyrazol-4-yl)oxymethyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid

3-[(1-cyclobutyl-3-methylpyrazol-4-yl)oxymethyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid (PubChem CID 170340908) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is 3-[(1-cyclobutyl-3-methylpyrazol-4-yl)oxymethyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(1-cyclobutyl-3-methylpyrazol-4-yl)oxymethyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid
PubChem CID170340908
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Name3-[(1-cyclobutyl-3-methylpyrazol-4-yl)oxymethyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid
SMILESCc1nn(C2CCC2)cc1OCC1CN(C(=O)O)CC1NC(=O)OCc1ccccc1
InChIInChI=1S/C22H28N4O5/c1-15-20(12-26(24-15)18-8-5-9-18)30-14-17-10-25(22(28)29)11-19(17)23-21(27)31-13-16-6-3-2-4-7-16/h2-4,6-7,12,17-19H,5,8-11,13-14H2,1H3,(H,23,27)(H,28,29)
InChIKeyACRMXEAIRLXVIH-UHFFFAOYSA-N
XLogP3.20
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[(1R,2R)-2-aminocyclopentyl]carbamate
CID 44625936
benzyl N-[(1S)-2-(methoxymethyl)cyclohexyl]carbamate
CID 174499936
tert-butyl (3R,4R)-3-ethyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 168786450
benzyl N-[(1S,2S,3S)-2,3-dihydroxycyclohexyl]carbamate
CID 57331884
(3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylic acid
CID 91321164
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
(3S,4S)-4-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylic acid
CID 145450382
(3S,4R)-4-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylic acid
CID 91439797
1-cyclobutyl-5-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
CID 112545077
benzyl N-[(1R,2R)-2-aminocyclobutyl]carbamate
CID 135393121
benzyl N-[3-(3-methyl-1,5-dihydro-1,2,4-triazol-4-yl)cyclohexyl]carbamate
CID 123760520
benzyl N-(1-azabicyclo[3.3.1]nonan-4-yl)carbamate
CID 130993442

Frequently Asked Questions

What is the IUPAC name of 3-[(1-cyclobutyl-3-methylpyrazol-4-yl)oxymethyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[(1-cyclobutyl-3-methylpyrazol-4-yl)oxymethyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid (CID 170340908) is 3-[(1-cyclobutyl-3-methylpyrazol-4-yl)oxymethyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[(1-cyclobutyl-3-methylpyrazol-4-yl)oxymethyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[(1-cyclobutyl-3-methylpyrazol-4-yl)oxymethyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid is Cc1nn(C2CCC2)cc1OCC1CN(C(=O)O)CC1NC(=O)OCc1ccccc1.
What is the InChIKey of 3-[(1-cyclobutyl-3-methylpyrazol-4-yl)oxymethyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid?
The InChIKey is ACRMXEAIRLXVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5/c1-15-20(12-26(24-15)18-8-5-9-18)30-14-17-10-25(22(28)29)11-19(17)23-21(27)31-13-16-6-3-2-4-7-16/h2-4,6-7,12,17-19H,5,8-11,13-14H2,1H3,(H,23,27)(H,28,29).
What are the key properties of 3-[(1-cyclobutyl-3-methylpyrazol-4-yl)oxymethyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid?
3-[(1-cyclobutyl-3-methylpyrazol-4-yl)oxymethyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid has a molecular weight of 428.49 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-cyclobutyl-3-methylpyrazol-4-yl)oxymethyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 170340908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).