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

C12H21NO4 — CID 15819068

IUPACtrans-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C12H21NO4/c1-11(2,3)17-10(16)13-8-6-7(9(14)15)12(8,4)5/h7-8H,6H2,1-5H3,(H,13,16)(H,14,15)/t7-,8-/m0/s1
InChIKeyAOJXKOSBUVHAIA-YUMQZZPRSA-N
MW243.30 g/mol
LogP2.01
Rot. Bonds2

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

trans-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid (PubChem CID 15819068) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is trans-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid
PubChem CID15819068
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nametrans-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C12H21NO4/c1-11(2,3)17-10(16)13-8-6-7(9(14)15)12(8,4)5/h7-8H,6H2,1-5H3,(H,13,16)(H,14,15)/t7-,8-/m0/s1
InChIKeyAOJXKOSBUVHAIA-YUMQZZPRSA-N
XLogP2.01
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze trans-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trans-butyl (1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
CID 70803881
tert-butyl N-(2,2-dimethylcyclopropyl)carbamate
CID 65142866
[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl] methanesulfonate
CID 131123206
tert-butyl N-[(2S)-spiro[2.4]heptan-2-yl]carbamate
CID 98042480
tert-butyl N-[(3S)-4,4-dimethylpyrrolidin-3-yl]carbamate
CID 45092197
tert-butyl N-spiro[2.5]octan-2-ylcarbamate
CID 86276839
tert-butyl N-[(4R)-3,3-dimethylpiperidin-4-yl]carbamate
CID 92980395
(1R,2R,3S,5R)-2,6,6-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.1]heptane-3-carboxylic acid
CID 91758035
tert-butyl N-[(1S)-2,2-difluorocyclopropyl]carbamate
CID 52908307
tert-butyl N-(2,2-dimethyl-3-oxocyclobutyl)carbamate
CID 84679804
4-cyclopropyl-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 165462591
cis-(1S,2S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 124575960

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of trans-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid (CID 15819068) is trans-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid is CC(C)(C)OC(=O)N[C@H]1C[C@@H](C(=O)O)C1(C)C.
What is the InChIKey of trans-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid?
The InChIKey is AOJXKOSBUVHAIA-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H21NO4/c1-11(2,3)17-10(16)13-8-6-7(9(14)15)12(8,4)5/h7-8H,6H2,1-5H3,(H,13,16)(H,14,15)/t7-,8-/m0/s1.
What are the key properties of trans-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid?
trans-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid has a molecular weight of 243.30 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 15819068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).