methyl 4-(butoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate

C14H23NO4 — CID 176774636

IUPACmethyl 4-(butoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate
SMILESCCCCOC(=O)NC12CCC(C(=O)OC)(CC1)C2
InChIInChI=1S/C14H23NO4/c1-3-4-9-19-12(17)15-14-7-5-13(10-14,6-8-14)11(16)18-2/h3-10H2,1-2H3,(H,15,17)
InChIKeyOCOJNOIKILHACF-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.39
Rot. Bonds5

About methyl 4-(butoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate

methyl 4-(butoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 176774636) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is methyl 4-(butoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(butoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate
PubChem CID176774636
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Namemethyl 4-(butoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate
SMILESCCCCOC(=O)NC12CCC(C(=O)OC)(CC1)C2
InChIInChI=1S/C14H23NO4/c1-3-4-9-19-12(17)15-14-7-5-13(10-14,6-8-14)11(16)18-2/h3-10H2,1-2H3,(H,15,17)
InChIKeyOCOJNOIKILHACF-UHFFFAOYSA-N
XLogP2.39
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate
CID 57467426
methyl 4-(propanoylamino)bicyclo[2.1.1]hexane-1-carboxylate
CID 163379804
butyl N-(1-formylcyclopentyl)carbamate
CID 87815678
4-methoxycarbonylbicyclo[2.2.1]heptane-1-carboxylic acid;methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylate
CID 161182407
decyl 1-(butoxycarbonylamino)cyclopentane-1-carboxylate
CID 91728459
nonyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate
CID 91734591
heptyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate
CID 91734431
octyl 1-(hexoxycarbonylamino)cyclopentane-1-carboxylate
CID 91734443
undecyl 1-(propoxycarbonylamino)cyclopentane-1-carboxylate
CID 91725486
hexyl N-(1,2,2-trimethylcyclohexyl)carbamate
CID 141284658
methyl (2R)-2-(butoxycarbonylamino)butanoate
CID 137445344
pentadecyl 1-(2-chloroethoxycarbonylamino)cyclopentane-1-carboxylate
CID 91730534

Frequently Asked Questions

What is the IUPAC name of methyl 4-(butoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of methyl 4-(butoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate (CID 176774636) is methyl 4-(butoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for methyl 4-(butoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for methyl 4-(butoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate is CCCCOC(=O)NC12CCC(C(=O)OC)(CC1)C2.
What is the InChIKey of methyl 4-(butoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is OCOJNOIKILHACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4/c1-3-4-9-19-12(17)15-14-7-5-13(10-14,6-8-14)11(16)18-2/h3-10H2,1-2H3,(H,15,17).
What are the key properties of methyl 4-(butoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate?
methyl 4-(butoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 269.34 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(butoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 176774636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).