(1R,2S,4R,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C12H19NO5 — CID 155254697

IUPAC(1R,2S,4R,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@H]2O[C@@H]1C[C@@H]2C(=O)O
InChIInChI=1S/C12H19NO5/c1-12(2,3)18-11(16)13-7-5-8-6(10(14)15)4-9(7)17-8/h6-9H,4-5H2,1-3H3,(H,13,16)(H,14,15)/t6-,7-,8+,9+/m0/s1
InChIKeySVDAPQDNRVCWFO-RBXMUDONSA-N
MW257.29 g/mol
LogP1.14
Rot. Bonds2

About (1R,2S,4R,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2S,4R,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 155254697) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is (1R,2S,4R,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,4R,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID155254697
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name(1R,2S,4R,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@H]2O[C@@H]1C[C@@H]2C(=O)O
InChIInChI=1S/C12H19NO5/c1-12(2,3)18-11(16)13-7-5-8-6(10(14)15)4-9(7)17-8/h6-9H,4-5H2,1-3H3,(H,13,16)(H,14,15)/t6-,7-,8+,9+/m0/s1
InChIKeySVDAPQDNRVCWFO-RBXMUDONSA-N
XLogP1.14
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,2S,4R,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

(1S,2R,4S,5S)-2,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 59710782
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 67452283
tert-butyl N-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate
CID 97052837
cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid
CID 17039480
3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 83919551
3-[(2-methylpropan-2-yl)oxycarbonylamino]thiane-4-carboxylic acid
CID 21362472
tert-butyl N-[(1R,3S,4S,5S,6S)-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptan-3-yl]carbamate
CID 10634091
(1R,4Z,8S)-8-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooct-4-ene-1-carboxylic acid
CID 17039484
tert-butyl N-[(2S,3S,4S)-3,6-dihydroxy-2-methyloxan-4-yl]carbamate
CID 15344114
(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-2-carboxylic acid
CID 175446818
(1S,2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid
CID 135397107

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2S,4R,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 155254697) is (1R,2S,4R,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,4R,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2S,4R,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is CC(C)(C)OC(=O)N[C@H]1C[C@H]2O[C@@H]1C[C@@H]2C(=O)O.
What is the InChIKey of (1R,2S,4R,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is SVDAPQDNRVCWFO-RBXMUDONSA-N. The full InChI is InChI=1S/C12H19NO5/c1-12(2,3)18-11(16)13-7-5-8-6(10(14)15)4-9(7)17-8/h6-9H,4-5H2,1-3H3,(H,13,16)(H,14,15)/t6-,7-,8+,9+/m0/s1.
What are the key properties of (1R,2S,4R,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2S,4R,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 257.29 g/mol, XLogP of 1.14, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 155254697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).