(1-ethylcyclopentyl)methyl N-[(3S)-1-[(2-methylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate

C20H32N4O4 — CID 11269375

IUPAC(1-ethylcyclopentyl)methyl N-[(3S)-1-[(2-methylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)OCC1(CC)CCCC1)C(=O)C(=O)Nc1ccnn1C
InChIInChI=1S/C20H32N4O4/c1-4-6-9-15(17(25)18(26)23-16-10-13-21-24(16)3)22-19(27)28-14-20(5-2)11-7-8-12-20/h10,13,15H,4-9,11-12,14H2,1-3H3,(H,22,27)(H,23,26)/t15-/m0/s1
InChIKeyKWMVFHGFXNTEQJ-HNNXBMFYSA-N
MW392.50 g/mol
LogP3.18
Rot. Bonds10

About (1-ethylcyclopentyl)methyl N-[(3S)-1-[(2-methylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate

(1-ethylcyclopentyl)methyl N-[(3S)-1-[(2-methylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate (PubChem CID 11269375) has the molecular formula C20H32N4O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is (1-ethylcyclopentyl)methyl N-[(3S)-1-[(2-methylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate.

Molecular Properties

Compound Name(1-ethylcyclopentyl)methyl N-[(3S)-1-[(2-methylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate
PubChem CID11269375
Molecular FormulaC20H32N4O4
Molecular Weight392.50 g/mol
Exact Mass392.24
IUPAC Name(1-ethylcyclopentyl)methyl N-[(3S)-1-[(2-methylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)OCC1(CC)CCCC1)C(=O)C(=O)Nc1ccnn1C
InChIInChI=1S/C20H32N4O4/c1-4-6-9-15(17(25)18(26)23-16-10-13-21-24(16)3)22-19(27)28-14-20(5-2)11-7-8-12-20/h10,13,15H,4-9,11-12,14H2,1-3H3,(H,22,27)(H,23,26)/t15-/m0/s1
InChIKeyKWMVFHGFXNTEQJ-HNNXBMFYSA-N
XLogP3.18
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclopentyl)methyl N-[(3S)-1-[(2-methylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate?
The IUPAC name of (1-ethylcyclopentyl)methyl N-[(3S)-1-[(2-methylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate (CID 11269375) is (1-ethylcyclopentyl)methyl N-[(3S)-1-[(2-methylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate.
What is the SMILES notation for (1-ethylcyclopentyl)methyl N-[(3S)-1-[(2-methylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate?
The canonical SMILES for (1-ethylcyclopentyl)methyl N-[(3S)-1-[(2-methylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate is CCCC[C@H](NC(=O)OCC1(CC)CCCC1)C(=O)C(=O)Nc1ccnn1C.
What is the InChIKey of (1-ethylcyclopentyl)methyl N-[(3S)-1-[(2-methylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate?
The InChIKey is KWMVFHGFXNTEQJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H32N4O4/c1-4-6-9-15(17(25)18(26)23-16-10-13-21-24(16)3)22-19(27)28-14-20(5-2)11-7-8-12-20/h10,13,15H,4-9,11-12,14H2,1-3H3,(H,22,27)(H,23,26)/t15-/m0/s1.
What are the key properties of (1-ethylcyclopentyl)methyl N-[(3S)-1-[(2-methylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate?
(1-ethylcyclopentyl)methyl N-[(3S)-1-[(2-methylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate has a molecular weight of 392.50 g/mol, XLogP of 3.18, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclopentyl)methyl N-[(3S)-1-[(2-methylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate is sourced from PubChem (CID 11269375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).