trans-butyl (1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate

C16H29NO4 — CID 70803881

IUPACtrans-butyl (1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
SMILESCCCCOC(=O)[C@H]1C[C@@H](NC(=O)OC(C)(C)C)C1(C)C
InChIInChI=1S/C16H29NO4/c1-7-8-9-20-13(18)11-10-12(16(11,5)6)17-14(19)21-15(2,3)4/h11-12H,7-10H2,1-6H3,(H,17,19)/t11-,12-/m1/s1
InChIKeyUMCQLEUFEVMYQE-VXGBXAGGSA-N
MW299.41 g/mol
LogP3.27
Rot. Bonds5

About trans-butyl (1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate

trans-butyl (1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate (PubChem CID 70803881) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is trans-butyl (1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nametrans-butyl (1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
PubChem CID70803881
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Nametrans-butyl (1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
SMILESCCCCOC(=O)[C@H]1C[C@@H](NC(=O)OC(C)(C)C)C1(C)C
InChIInChI=1S/C16H29NO4/c1-7-8-9-20-13(18)11-10-12(16(11,5)6)17-14(19)21-15(2,3)4/h11-12H,7-10H2,1-6H3,(H,17,19)/t11-,12-/m1/s1
InChIKeyUMCQLEUFEVMYQE-VXGBXAGGSA-N
XLogP3.27
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.27
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

trans-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid
CID 15819068
butyl 2,2-dimethylcyclopropane-1-carboxylate
CID 12505854
trans-tert-butyl (1S,3R)-3-[[(1R,3S)-3-[[(1S,3R)-3-[[(1R,3S)-2,2-dimethyl-3-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]-2,2-dimethylcyclobutanecarbonyl]amino]-2,2-dimethylcyclobutanecarbonyl]amino]-2,2-dimethylcyclobutane-1-carboxylate
CID 71747950
tert-butyl N-(2,2-dimethylcyclopropyl)carbamate
CID 65142866
1-O-butyl 4-O-tert-butyl cyclohexane-1,4-dicarboxylate
CID 66984653
butyl (2S,4R)-4-hydroxy-1-[(2S)-2-(1-methylcyclopentyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 176629151
butyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 166507013
[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl] methanesulfonate
CID 131123206
ethyl (1S,2S,4R)-2-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 149038232
4-O-butyl 1-O-methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 118190807
tert-butyl N-[3-(aminomethyl)cyclobutyl]carbamate;hydrochloride
CID 126812095
tert-butyl N-[(3S)-4,4-dimethylpyrrolidin-3-yl]carbamate
CID 45092197

Frequently Asked Questions

What is the IUPAC name of trans-butyl (1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate?
The IUPAC name of trans-butyl (1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate (CID 70803881) is trans-butyl (1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate.
What is the SMILES notation for trans-butyl (1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate?
The canonical SMILES for trans-butyl (1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate is CCCCOC(=O)[C@H]1C[C@@H](NC(=O)OC(C)(C)C)C1(C)C.
What is the InChIKey of trans-butyl (1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate?
The InChIKey is UMCQLEUFEVMYQE-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H29NO4/c1-7-8-9-20-13(18)11-10-12(16(11,5)6)17-14(19)21-15(2,3)4/h11-12H,7-10H2,1-6H3,(H,17,19)/t11-,12-/m1/s1.
What are the key properties of trans-butyl (1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate?
trans-butyl (1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate has a molecular weight of 299.41 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-butyl (1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate is sourced from PubChem (CID 70803881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).