methyl (1R,3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylate

C13H21NO4 — CID 10106408

IUPACmethyl (1R,3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2C[C@@]2(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO4/c1-12(2,3)18-11(16)14-13-6-8(10(15)17-4)5-9(13)7-13/h8-9H,5-7H2,1-4H3,(H,14,16)/t8-,9-,13-/m0/s1
InChIKeyNFHPSEYWYCCXJT-RVBZMBCESA-N
MW255.31 g/mol
LogP1.85
Rot. Bonds2

About methyl (1R,3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylate

methyl (1R,3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 10106408) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is methyl (1R,3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylate
PubChem CID10106408
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Namemethyl (1R,3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2C[C@@]2(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO4/c1-12(2,3)18-11(16)14-13-6-8(10(15)17-4)5-9(13)7-13/h8-9H,5-7H2,1-4H3,(H,14,16)/t8-,9-,13-/m0/s1
InChIKeyNFHPSEYWYCCXJT-RVBZMBCESA-N
XLogP1.85
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1R,3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Related Compounds

(1S,3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylic acid
CID 131042947
tert-butyl N-[(1R,3R,5S)-3-(hydroxymethyl)-1-bicyclo[3.1.0]hexanyl]carbamate
CID 10036692
cis-trimethyl (1S,2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1,2,4-tricarboxylate
CID 10618437
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 23397565
tert-butyl N-(3-azabicyclo[4.1.0]heptan-6-yl)carbamate
CID 59776920
1-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[1.1.1]pentane-2-carboxylic acid
CID 169227999
methyl (1S,3S,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 2734526
trans-methyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 142048047
methyl (1S)-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 59963702
trans-methyl (1S,4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 140874834
methyl (1R,3R,4R)-3-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 102054686
tert-butyl N-[(3aS,6aR)-5-fluoro-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]carbamate
CID 69173106

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of methyl (1R,3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylate (CID 10106408) is methyl (1R,3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for methyl (1R,3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for methyl (1R,3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylate is COC(=O)[C@H]1C[C@H]2C[C@@]2(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of methyl (1R,3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is NFHPSEYWYCCXJT-RVBZMBCESA-N. The full InChI is InChI=1S/C13H21NO4/c1-12(2,3)18-11(16)14-13-6-8(10(15)17-4)5-9(13)7-13/h8-9H,5-7H2,1-4H3,(H,14,16)/t8-,9-,13-/m0/s1.
What are the key properties of methyl (1R,3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylate?
methyl (1R,3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 255.31 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 10106408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).