(1-ethylcyclobutyl)methyl N-[(3S)-1,2-dioxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]heptan-3-yl]carbamate

C21H34N4O4 — CID 11165672

IUPAC(1-ethylcyclobutyl)methyl N-[(3S)-1,2-dioxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)OCC1(CC)CCC1)C(=O)C(=O)Nc1ccnn1C(C)C
InChIInChI=1S/C21H34N4O4/c1-5-7-9-16(23-20(28)29-14-21(6-2)11-8-12-21)18(26)19(27)24-17-10-13-22-25(17)15(3)4/h10,13,15-16H,5-9,11-12,14H2,1-4H3,(H,23,28)(H,24,27)/t16-/m0/s1
InChIKeyMMOOHGBQILACBV-INIZCTEOSA-N
MW406.53 g/mol
LogP3.84
Rot. Bonds11

About (1-ethylcyclobutyl)methyl N-[(3S)-1,2-dioxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]heptan-3-yl]carbamate

(1-ethylcyclobutyl)methyl N-[(3S)-1,2-dioxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]heptan-3-yl]carbamate (PubChem CID 11165672) has the molecular formula C21H34N4O4 and a molecular weight of 406.53 g/mol. Its IUPAC name is (1-ethylcyclobutyl)methyl N-[(3S)-1,2-dioxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]heptan-3-yl]carbamate.

Molecular Properties

Compound Name(1-ethylcyclobutyl)methyl N-[(3S)-1,2-dioxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]heptan-3-yl]carbamate
PubChem CID11165672
Molecular FormulaC21H34N4O4
Molecular Weight406.53 g/mol
Exact Mass406.26
IUPAC Name(1-ethylcyclobutyl)methyl N-[(3S)-1,2-dioxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)OCC1(CC)CCC1)C(=O)C(=O)Nc1ccnn1C(C)C
InChIInChI=1S/C21H34N4O4/c1-5-7-9-16(23-20(28)29-14-21(6-2)11-8-12-21)18(26)19(27)24-17-10-13-22-25(17)15(3)4/h10,13,15-16H,5-9,11-12,14H2,1-4H3,(H,23,28)(H,24,27)/t16-/m0/s1
InChIKeyMMOOHGBQILACBV-INIZCTEOSA-N
XLogP3.84
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate
CID 10316842
2,4-dimethylpentan-3-yl N-[(3S)-1-[(1-methylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate
CID 11211199
(1-ethylcyclobutyl)methyl N-[(3S)-1-[[2-(3,3-dimethylbutyl)pyrazol-3-yl]amino]-1,2-dioxoheptan-3-yl]carbamate
CID 11155113
[1-(1H-Pyrazol-3-ylaminooxalyl)-pentyl]-carbamic acid 1-ethyl-cyclohexylmethyl ester
CID 11176831
2,4-dimethylpentan-3-yl N-[(3S)-1-[[2-(2-methylpropyl)pyrazol-3-yl]amino]-1,2-dioxoheptan-3-yl]carbamate
CID 11201021
(1-ethylcyclobutyl)methyl N-[(3S)-1-[[2-(cyclopropylmethyl)pyrazol-3-yl]amino]-1,2-dioxoheptan-3-yl]carbamate
CID 11235460
2,4-dimethylpentan-3-yl N-[(3S)-1-[(2-methylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate
CID 11269005
(1-ethylcyclopentyl)methyl N-[(3S)-1-[(2-methylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate
CID 11269375
2,4-dimethylpentan-3-yl N-[(3S)-1-[(2-cyclopentylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate
CID 11305090
[1-(1H-Pyrazol-3-ylaminooxalyl)-pentyl]-carbamic acid 1-ethyl-cyclopentylmethyl ester
CID 11314946
2,4-dimethylpentan-3-yl N-[(3S)-1-[(2-ethylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate
CID 11326873
2,4-dimethylpentan-3-yl N-[(3S)-1-[(2-cyclobutylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate
CID 11362165

Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclobutyl)methyl N-[(3S)-1,2-dioxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]heptan-3-yl]carbamate?
The IUPAC name of (1-ethylcyclobutyl)methyl N-[(3S)-1,2-dioxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]heptan-3-yl]carbamate (CID 11165672) is (1-ethylcyclobutyl)methyl N-[(3S)-1,2-dioxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]heptan-3-yl]carbamate.
What is the SMILES notation for (1-ethylcyclobutyl)methyl N-[(3S)-1,2-dioxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]heptan-3-yl]carbamate?
The canonical SMILES for (1-ethylcyclobutyl)methyl N-[(3S)-1,2-dioxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]heptan-3-yl]carbamate is CCCC[C@H](NC(=O)OCC1(CC)CCC1)C(=O)C(=O)Nc1ccnn1C(C)C.
What is the InChIKey of (1-ethylcyclobutyl)methyl N-[(3S)-1,2-dioxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]heptan-3-yl]carbamate?
The InChIKey is MMOOHGBQILACBV-INIZCTEOSA-N. The full InChI is InChI=1S/C21H34N4O4/c1-5-7-9-16(23-20(28)29-14-21(6-2)11-8-12-21)18(26)19(27)24-17-10-13-22-25(17)15(3)4/h10,13,15-16H,5-9,11-12,14H2,1-4H3,(H,23,28)(H,24,27)/t16-/m0/s1.
What are the key properties of (1-ethylcyclobutyl)methyl N-[(3S)-1,2-dioxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]heptan-3-yl]carbamate?
(1-ethylcyclobutyl)methyl N-[(3S)-1,2-dioxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]heptan-3-yl]carbamate has a molecular weight of 406.53 g/mol, XLogP of 3.84, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclobutyl)methyl N-[(3S)-1,2-dioxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]heptan-3-yl]carbamate is sourced from PubChem (CID 11165672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).