tert-butyl N-[[1-[(3-butoxy-4-oxopyran-2-carbonyl)amino]cyclopropyl]methyl]carbamate

C19H28N2O6 — CID 90245045

IUPACtert-butyl N-[[1-[(3-butoxy-4-oxopyran-2-carbonyl)amino]cyclopropyl]methyl]carbamate
SMILESCCCCOc1c(C(=O)NC2(CNC(=O)OC(C)(C)C)CC2)occc1=O
InChIInChI=1S/C19H28N2O6/c1-5-6-10-25-14-13(22)7-11-26-15(14)16(23)21-19(8-9-19)12-20-17(24)27-18(2,3)4/h7,11H,5-6,8-10,12H2,1-4H3,(H,20,24)(H,21,23)
InChIKeyMLSXJPYTBUUYPQ-UHFFFAOYSA-N
MW380.44 g/mol
LogP2.61
Rot. Bonds8

About tert-butyl N-[[1-[(3-butoxy-4-oxopyran-2-carbonyl)amino]cyclopropyl]methyl]carbamate

tert-butyl N-[[1-[(3-butoxy-4-oxopyran-2-carbonyl)amino]cyclopropyl]methyl]carbamate (PubChem CID 90245045) has the molecular formula C19H28N2O6 and a molecular weight of 380.44 g/mol. Its IUPAC name is tert-butyl N-[[1-[(3-butoxy-4-oxopyran-2-carbonyl)amino]cyclopropyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[(3-butoxy-4-oxopyran-2-carbonyl)amino]cyclopropyl]methyl]carbamate
PubChem CID90245045
Molecular FormulaC19H28N2O6
Molecular Weight380.44 g/mol
Exact Mass380.19
IUPAC Nametert-butyl N-[[1-[(3-butoxy-4-oxopyran-2-carbonyl)amino]cyclopropyl]methyl]carbamate
SMILESCCCCOc1c(C(=O)NC2(CNC(=O)OC(C)(C)C)CC2)occc1=O
InChIInChI=1S/C19H28N2O6/c1-5-6-10-25-14-13(22)7-11-26-15(14)16(23)21-19(8-9-19)12-20-17(24)27-18(2,3)4/h7,11H,5-6,8-10,12H2,1-4H3,(H,20,24)(H,21,23)
InChIKeyMLSXJPYTBUUYPQ-UHFFFAOYSA-N
XLogP2.61
TPSA106.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 165470929
tert-butyl N-[2-[(1-amino-3-butoxy-4-oxopyridine-2-carbonyl)amino]ethyl]-N-methylcarbamate
CID 67471526
4-butoxy-N-[1-(hydroxymethyl)cyclopropyl]benzamide
CID 115764949
N-[1-(hydroxymethyl)cyclopropyl]-3-methylfuran-2-carboxamide
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CID 118137115
tert-butyl N-[1-(methylaminomethyl)cyclopropyl]carbamate
CID 10798106
tert-butyl N-[1-[3-(methylamino)propyl]cyclopropyl]carbamate
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CID 86592068
tert-butyl N-butylcarbamate;methane
CID 153346289
tert-butyl N-[1-[[[5-(furan-2-yl)-1,2-oxazole-3-carbonyl]amino]methyl]cyclohexyl]carbamate
CID 60618638
tert-butyl N-[1-[[(2-bromobenzoyl)amino]methyl]cycloheptyl]carbamate
CID 31862544

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[(3-butoxy-4-oxopyran-2-carbonyl)amino]cyclopropyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[(3-butoxy-4-oxopyran-2-carbonyl)amino]cyclopropyl]methyl]carbamate (CID 90245045) is tert-butyl N-[[1-[(3-butoxy-4-oxopyran-2-carbonyl)amino]cyclopropyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[(3-butoxy-4-oxopyran-2-carbonyl)amino]cyclopropyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[(3-butoxy-4-oxopyran-2-carbonyl)amino]cyclopropyl]methyl]carbamate is CCCCOc1c(C(=O)NC2(CNC(=O)OC(C)(C)C)CC2)occc1=O.
What is the InChIKey of tert-butyl N-[[1-[(3-butoxy-4-oxopyran-2-carbonyl)amino]cyclopropyl]methyl]carbamate?
The InChIKey is MLSXJPYTBUUYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O6/c1-5-6-10-25-14-13(22)7-11-26-15(14)16(23)21-19(8-9-19)12-20-17(24)27-18(2,3)4/h7,11H,5-6,8-10,12H2,1-4H3,(H,20,24)(H,21,23).
What are the key properties of tert-butyl N-[[1-[(3-butoxy-4-oxopyran-2-carbonyl)amino]cyclopropyl]methyl]carbamate?
tert-butyl N-[[1-[(3-butoxy-4-oxopyran-2-carbonyl)amino]cyclopropyl]methyl]carbamate has a molecular weight of 380.44 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[(3-butoxy-4-oxopyran-2-carbonyl)amino]cyclopropyl]methyl]carbamate is sourced from PubChem (CID 90245045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).