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

C12H21NO4 — CID 155858395

IUPACtrans-(1R,2S)-1,2-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@]1(C)CC[C@@]1(C)C(=O)O
InChIInChI=1S/C12H21NO4/c1-10(2,3)17-9(16)13-12(5)7-6-11(12,4)8(14)15/h6-7H2,1-5H3,(H,13,16)(H,14,15)/t11-,12-/m0/s1
InChIKeyFLGLCFCRDDQZCL-RYUDHWBXSA-N
MW243.30 g/mol
LogP2.15
Rot. Bonds2

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

trans-(1R,2S)-1,2-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid (PubChem CID 155858395) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is trans-(1R,2S)-1,2-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-1,2-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid
PubChem CID155858395
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nametrans-(1R,2S)-1,2-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@]1(C)CC[C@@]1(C)C(=O)O
InChIInChI=1S/C12H21NO4/c1-10(2,3)17-9(16)13-12(5)7-6-11(12,4)8(14)15/h6-7H2,1-5H3,(H,13,16)(H,14,15)/t11-,12-/m0/s1
InChIKeyFLGLCFCRDDQZCL-RYUDHWBXSA-N
XLogP2.15
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 ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

tert-butyl N-(1-methylcyclopropyl)carbamate;ethane
CID 144869445
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CID 67416997
tert-butyl N-[1-(1-hydroxyethenyl)cyclopropyl]carbamate
CID 70266871
tert-butyl N-(1,1-dihydroxy-3-methylthietan-3-yl)carbamate
CID 171922241
4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.1.1]hexane-1-carboxylic acid
CID 25324806
2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dioxane-5-carboxylic acid
CID 58906675
cis-(1S,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 57348144
tert-butyl N-[3-(iodomethyl)-1,2,2-trimethylcyclopentyl]carbamate
CID 130315352
2,4,4-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 81320527
cis-(1R,3R)-3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 124634003
3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carboxylic acid
CID 45026943
4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1,4-dicarboxylic acid
CID 66873251

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1,2-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-1,2-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid (CID 155858395) is trans-(1R,2S)-1,2-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-1,2-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-1,2-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid is CC(C)(C)OC(=O)N[C@@]1(C)CC[C@@]1(C)C(=O)O.
What is the InChIKey of trans-(1R,2S)-1,2-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid?
The InChIKey is FLGLCFCRDDQZCL-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H21NO4/c1-10(2,3)17-9(16)13-12(5)7-6-11(12,4)8(14)15/h6-7H2,1-5H3,(H,13,16)(H,14,15)/t11-,12-/m0/s1.
What are the key properties of trans-(1R,2S)-1,2-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid?
trans-(1R,2S)-1,2-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid has a molecular weight of 243.30 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-1,2-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 155858395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).