tert-butyl N-[(1S,2S,3S,4R)-3-(2-oxoethyl)-2-bicyclo[2.2.1]heptanyl]carbamate

C14H23NO3 — CID 90942911

IUPACtert-butyl N-[(1S,2S,3S,4R)-3-(2-oxoethyl)-2-bicyclo[2.2.1]heptanyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1[C@H]2CC[C@H](C2)[C@@H]1CC=O
InChIInChI=1S/C14H23NO3/c1-14(2,3)18-13(17)15-12-10-5-4-9(8-10)11(12)6-7-16/h7,9-12H,4-6,8H2,1-3H3,(H,15,17)/t9-,10+,11+,12+/m1/s1
InChIKeyMUMHBFPGZCJQQN-RHYQMDGZSA-N
MW253.34 g/mol
LogP2.51
Rot. Bonds3

About tert-butyl N-[(1S,2S,3S,4R)-3-(2-oxoethyl)-2-bicyclo[2.2.1]heptanyl]carbamate

tert-butyl N-[(1S,2S,3S,4R)-3-(2-oxoethyl)-2-bicyclo[2.2.1]heptanyl]carbamate (PubChem CID 90942911) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S,3S,4R)-3-(2-oxoethyl)-2-bicyclo[2.2.1]heptanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S,3S,4R)-3-(2-oxoethyl)-2-bicyclo[2.2.1]heptanyl]carbamate
PubChem CID90942911
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nametert-butyl N-[(1S,2S,3S,4R)-3-(2-oxoethyl)-2-bicyclo[2.2.1]heptanyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1[C@H]2CC[C@H](C2)[C@@H]1CC=O
InChIInChI=1S/C14H23NO3/c1-14(2,3)18-13(17)15-12-10-5-4-9(8-10)11(12)6-7-16/h7,9-12H,4-6,8H2,1-3H3,(H,15,17)/t9-,10+,11+,12+/m1/s1
InChIKeyMUMHBFPGZCJQQN-RHYQMDGZSA-N
XLogP2.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S,2S,3S,4R)-3-(2-oxoethyl)-2-bicyclo[2.2.1]heptanyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S,3R)-3-(aminomethyl)-2-bicyclo[2.2.1]heptanyl]carbamate
CID 117273576
tert-butyl N-[(1S,2R,4R)-3-formyl-2-bicyclo[2.2.1]heptanyl]carbamate
CID 178199914
tert-butyl N-[(1S,5S,6S,7R)-7-(hydroxymethyl)-3-azabicyclo[3.2.1]octan-6-yl]carbamate;hydrochloride
CID 154877086
tert-butyl N-[(1S,2R)-2-(2-oxoethyl)cyclopropyl]carbamate
CID 131849638
tert-butyl N-[(1S,2S,4S,7S)-2-(hydroxymethyl)-7-bicyclo[2.2.1]heptanyl]carbamate
CID 129451895
methyl 2-[4-[(1R,2S,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[2.2.1]heptanyl]butylsulfanyl]acetate
CID 90867592
tert-butyl N-[(1S,4R,7S)-2-oxo-7-bicyclo[2.2.1]heptanyl]carbamate
CID 99995947
tert-butyl N-[(1R,5S,6R,7R)-7-(hydroxymethyl)-6-bicyclo[3.2.0]heptanyl]carbamate
CID 178194186
tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]carbamate
CID 42604411
tert-butyl N-(3-sulfanylcyclobutyl)carbamate
CID 134473449
tert-butyl N-(3-azabicyclo[3.1.1]heptan-6-yl)carbamate;oxalic acid
CID 75525774
tert-butyl N-[(1S,5R)-3-cyano-3-azabicyclo[3.2.1]octan-8-yl]carbamate
CID 138693921

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S,3S,4R)-3-(2-oxoethyl)-2-bicyclo[2.2.1]heptanyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2S,3S,4R)-3-(2-oxoethyl)-2-bicyclo[2.2.1]heptanyl]carbamate (CID 90942911) is tert-butyl N-[(1S,2S,3S,4R)-3-(2-oxoethyl)-2-bicyclo[2.2.1]heptanyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S,3S,4R)-3-(2-oxoethyl)-2-bicyclo[2.2.1]heptanyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2S,3S,4R)-3-(2-oxoethyl)-2-bicyclo[2.2.1]heptanyl]carbamate is CC(C)(C)OC(=O)N[C@H]1[C@H]2CC[C@H](C2)[C@@H]1CC=O.
What is the InChIKey of tert-butyl N-[(1S,2S,3S,4R)-3-(2-oxoethyl)-2-bicyclo[2.2.1]heptanyl]carbamate?
The InChIKey is MUMHBFPGZCJQQN-RHYQMDGZSA-N. The full InChI is InChI=1S/C14H23NO3/c1-14(2,3)18-13(17)15-12-10-5-4-9(8-10)11(12)6-7-16/h7,9-12H,4-6,8H2,1-3H3,(H,15,17)/t9-,10+,11+,12+/m1/s1.
What are the key properties of tert-butyl N-[(1S,2S,3S,4R)-3-(2-oxoethyl)-2-bicyclo[2.2.1]heptanyl]carbamate?
tert-butyl N-[(1S,2S,3S,4R)-3-(2-oxoethyl)-2-bicyclo[2.2.1]heptanyl]carbamate has a molecular weight of 253.34 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S,3S,4R)-3-(2-oxoethyl)-2-bicyclo[2.2.1]heptanyl]carbamate is sourced from PubChem (CID 90942911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).