tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-(cyclobutylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate

C19H31NO2 — CID 156705533

IUPACtert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-(cyclobutylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
SMILESCC(C)(C)OC(=O)C[C@]1(CN)C[C@@H]2CC(CC3CCC3)=C[C@@H]21
InChIInChI=1S/C19H31NO2/c1-18(2,3)22-17(21)11-19(12-20)10-15-8-14(9-16(15)19)7-13-5-4-6-13/h9,13,15-16H,4-8,10-12,20H2,1-3H3/t15-,16-,19-/m0/s1
InChIKeyQCXDFZGXPDZVSM-BXWFABGCSA-N
MW305.46 g/mol
LogP3.82
Rot. Bonds5

About tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-(cyclobutylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate

tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-(cyclobutylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate (PubChem CID 156705533) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-(cyclobutylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-(cyclobutylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
PubChem CID156705533
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Nametert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-(cyclobutylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
SMILESCC(C)(C)OC(=O)C[C@]1(CN)C[C@@H]2CC(CC3CCC3)=C[C@@H]21
InChIInChI=1S/C19H31NO2/c1-18(2,3)22-17(21)11-19(12-20)10-15-8-14(9-16(15)19)7-13-5-4-6-13/h9,13,15-16H,4-8,10-12,20H2,1-3H3/t15-,16-,19-/m0/s1
InChIKeyQCXDFZGXPDZVSM-BXWFABGCSA-N
XLogP3.82
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.46
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-cyclopentyl-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 131728909
tert-butyl 2-[(1S,5R,6R)-3-ethyl-6-[(hydroxyamino)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 140554292
tert-butyl 2-[(1R,5R,6R)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-(methylsulfanylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 140554287
tert-butyl 2-[(1S,5R,6R)-3-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 90812757
2-[(1R,5R,6R)-6-(aminomethyl)-3-cyclobutyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 67199056
benzenesulfonyl 2-[(1S,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 87306746
2-[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-bicyclo[3.2.0]heptanyl]acetic acid
CID 18185814
2-[(1R,5R,6R)-6-(aminomethyl)-3-cyclopentyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 67199496
ditert-butyl 2-[6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate
CID 140682445
tert-butyl 2-[(1R,5S)-3-(cyclohexylmethyl)-6-bicyclo[3.2.0]hept-3-enylidene]acetate
CID 129283510
tert-butyl 3-(cyclopentylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171973508
tert-butyl 2-[1-(aminomethyl)cyclobutyl]acetate
CID 81161398

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-(cyclobutylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The IUPAC name of tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-(cyclobutylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate (CID 156705533) is tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-(cyclobutylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate.
What is the SMILES notation for tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-(cyclobutylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The canonical SMILES for tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-(cyclobutylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate is CC(C)(C)OC(=O)C[C@]1(CN)C[C@@H]2CC(CC3CCC3)=C[C@@H]21.
What is the InChIKey of tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-(cyclobutylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The InChIKey is QCXDFZGXPDZVSM-BXWFABGCSA-N. The full InChI is InChI=1S/C19H31NO2/c1-18(2,3)22-17(21)11-19(12-20)10-15-8-14(9-16(15)19)7-13-5-4-6-13/h9,13,15-16H,4-8,10-12,20H2,1-3H3/t15-,16-,19-/m0/s1.
What are the key properties of tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-(cyclobutylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate?
tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-(cyclobutylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate has a molecular weight of 305.46 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S,5R,6R)-6-(aminomethyl)-3-(cyclobutylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate is sourced from PubChem (CID 156705533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).