tert-butyl N-[1-[1-hydroxy-2-[(1-methylpyrazol-3-yl)amino]-2-oxoethyl]-3-(3-methoxypropyl)cyclobutyl]carbamate

C19H32N4O5 — CID 123631023

IUPACtert-butyl N-[1-[1-hydroxy-2-[(1-methylpyrazol-3-yl)amino]-2-oxoethyl]-3-(3-methoxypropyl)cyclobutyl]carbamate
SMILESCOCCCC1CC(NC(=O)OC(C)(C)C)(C(O)C(=O)Nc2ccn(C)n2)C1
InChIInChI=1S/C19H32N4O5/c1-18(2,3)28-17(26)21-19(11-13(12-19)7-6-10-27-5)15(24)16(25)20-14-8-9-23(4)22-14/h8-9,13,15,24H,6-7,10-12H2,1-5H3,(H,21,26)(H,20,22,25)
InChIKeyMBVCUTWISXXMAN-UHFFFAOYSA-N
MW396.49 g/mol
LogP1.82
Rot. Bonds8

About tert-butyl N-[1-[1-hydroxy-2-[(1-methylpyrazol-3-yl)amino]-2-oxoethyl]-3-(3-methoxypropyl)cyclobutyl]carbamate

tert-butyl N-[1-[1-hydroxy-2-[(1-methylpyrazol-3-yl)amino]-2-oxoethyl]-3-(3-methoxypropyl)cyclobutyl]carbamate (PubChem CID 123631023) has the molecular formula C19H32N4O5 and a molecular weight of 396.49 g/mol. Its IUPAC name is tert-butyl N-[1-[1-hydroxy-2-[(1-methylpyrazol-3-yl)amino]-2-oxoethyl]-3-(3-methoxypropyl)cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[1-hydroxy-2-[(1-methylpyrazol-3-yl)amino]-2-oxoethyl]-3-(3-methoxypropyl)cyclobutyl]carbamate
PubChem CID123631023
Molecular FormulaC19H32N4O5
Molecular Weight396.49 g/mol
Exact Mass396.24
IUPAC Nametert-butyl N-[1-[1-hydroxy-2-[(1-methylpyrazol-3-yl)amino]-2-oxoethyl]-3-(3-methoxypropyl)cyclobutyl]carbamate
SMILESCOCCCC1CC(NC(=O)OC(C)(C)C)(C(O)C(=O)Nc2ccn(C)n2)C1
InChIInChI=1S/C19H32N4O5/c1-18(2,3)28-17(26)21-19(11-13(12-19)7-6-10-27-5)15(24)16(25)20-14-8-9-23(4)22-14/h8-9,13,15,24H,6-7,10-12H2,1-5H3,(H,21,26)(H,20,22,25)
InChIKeyMBVCUTWISXXMAN-UHFFFAOYSA-N
XLogP1.82
TPSA114.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[1-hydroxy-2-[(1-methylpyrazol-3-yl)amino]-2-oxoethyl]-3-(3-methoxypropyl)cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[1-hydroxy-2-[(1-methylpyrazol-3-yl)amino]-2-oxoethyl]-3-(3-methoxypropyl)cyclobutyl]carbamate (CID 123631023) is tert-butyl N-[1-[1-hydroxy-2-[(1-methylpyrazol-3-yl)amino]-2-oxoethyl]-3-(3-methoxypropyl)cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[1-hydroxy-2-[(1-methylpyrazol-3-yl)amino]-2-oxoethyl]-3-(3-methoxypropyl)cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[1-hydroxy-2-[(1-methylpyrazol-3-yl)amino]-2-oxoethyl]-3-(3-methoxypropyl)cyclobutyl]carbamate is COCCCC1CC(NC(=O)OC(C)(C)C)(C(O)C(=O)Nc2ccn(C)n2)C1.
What is the InChIKey of tert-butyl N-[1-[1-hydroxy-2-[(1-methylpyrazol-3-yl)amino]-2-oxoethyl]-3-(3-methoxypropyl)cyclobutyl]carbamate?
The InChIKey is MBVCUTWISXXMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O5/c1-18(2,3)28-17(26)21-19(11-13(12-19)7-6-10-27-5)15(24)16(25)20-14-8-9-23(4)22-14/h8-9,13,15,24H,6-7,10-12H2,1-5H3,(H,21,26)(H,20,22,25).
What are the key properties of tert-butyl N-[1-[1-hydroxy-2-[(1-methylpyrazol-3-yl)amino]-2-oxoethyl]-3-(3-methoxypropyl)cyclobutyl]carbamate?
tert-butyl N-[1-[1-hydroxy-2-[(1-methylpyrazol-3-yl)amino]-2-oxoethyl]-3-(3-methoxypropyl)cyclobutyl]carbamate has a molecular weight of 396.49 g/mol, XLogP of 1.82, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[1-hydroxy-2-[(1-methylpyrazol-3-yl)amino]-2-oxoethyl]-3-(3-methoxypropyl)cyclobutyl]carbamate is sourced from PubChem (CID 123631023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).