tert-butyl N-[(2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylcarbamoyl]-2-methylbutyl]carbamate

C17H30N4O3 — CID 97025266

IUPACtert-butyl N-[(2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylcarbamoyl]-2-methylbutyl]carbamate
SMILESCC[C@@](C)(CNC(=O)OC(C)(C)C)C(=O)NCc1c(C)n[nH]c1C
InChIInChI=1S/C17H30N4O3/c1-8-17(7,10-19-15(23)24-16(4,5)6)14(22)18-9-13-11(2)20-21-12(13)3/h8-10H2,1-7H3,(H,18,22)(H,19,23)(H,20,21)/t17-/m0/s1
InChIKeyBEHPVMQNVGEERH-KRWDZBQOSA-N
MW338.45 g/mol
LogP2.58
Rot. Bonds6

About tert-butyl N-[(2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylcarbamoyl]-2-methylbutyl]carbamate

tert-butyl N-[(2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylcarbamoyl]-2-methylbutyl]carbamate (PubChem CID 97025266) has the molecular formula C17H30N4O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylcarbamoyl]-2-methylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylcarbamoyl]-2-methylbutyl]carbamate
PubChem CID97025266
Molecular FormulaC17H30N4O3
Molecular Weight338.45 g/mol
Exact Mass338.23
IUPAC Nametert-butyl N-[(2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylcarbamoyl]-2-methylbutyl]carbamate
SMILESCC[C@@](C)(CNC(=O)OC(C)(C)C)C(=O)NCc1c(C)n[nH]c1C
InChIInChI=1S/C17H30N4O3/c1-8-17(7,10-19-15(23)24-16(4,5)6)14(22)18-9-13-11(2)20-21-12(13)3/h8-10H2,1-7H3,(H,18,22)(H,19,23)(H,20,21)/t17-/m0/s1
InChIKeyBEHPVMQNVGEERH-KRWDZBQOSA-N
XLogP2.58
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylcarbamoyl]-2-methylbutyl]carbamate with MolForge

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Related Compounds

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2-[[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]methyl]-2-methylbutan-1-ol
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylcarbamoyl]-2-methylbutyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylcarbamoyl]-2-methylbutyl]carbamate (CID 97025266) is tert-butyl N-[(2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylcarbamoyl]-2-methylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylcarbamoyl]-2-methylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylcarbamoyl]-2-methylbutyl]carbamate is CC[C@@](C)(CNC(=O)OC(C)(C)C)C(=O)NCc1c(C)n[nH]c1C.
What is the InChIKey of tert-butyl N-[(2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylcarbamoyl]-2-methylbutyl]carbamate?
The InChIKey is BEHPVMQNVGEERH-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H30N4O3/c1-8-17(7,10-19-15(23)24-16(4,5)6)14(22)18-9-13-11(2)20-21-12(13)3/h8-10H2,1-7H3,(H,18,22)(H,19,23)(H,20,21)/t17-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylcarbamoyl]-2-methylbutyl]carbamate?
tert-butyl N-[(2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylcarbamoyl]-2-methylbutyl]carbamate has a molecular weight of 338.45 g/mol, XLogP of 2.58, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylcarbamoyl]-2-methylbutyl]carbamate is sourced from PubChem (CID 97025266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).