(1S,6S,7S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[4.1.0]heptane-7-carboxylic acid

C12H19NO4 — CID 50986428

IUPAC(1S,6S,7S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[4.1.0]heptane-7-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]2[C@H](C(=O)O)[C@H]21
InChIInChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-6-4-5-7-8(9(7)13)10(14)15/h7-9H,4-6H2,1-3H3,(H,14,15)/t7-,8-,9-/m0/s1
InChIKeyGUOCNDJUQRXVIX-CIUDSAMLSA-N
MW241.29 g/mol
LogP1.72
Rot. Bonds1

About (1S,6S,7S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[4.1.0]heptane-7-carboxylic acid

(1S,6S,7S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[4.1.0]heptane-7-carboxylic acid (PubChem CID 50986428) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is (1S,6S,7S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[4.1.0]heptane-7-carboxylic acid.

Molecular Properties

Compound Name(1S,6S,7S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[4.1.0]heptane-7-carboxylic acid
PubChem CID50986428
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name(1S,6S,7S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[4.1.0]heptane-7-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]2[C@H](C(=O)O)[C@H]21
InChIInChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-6-4-5-7-8(9(7)13)10(14)15/h7-9H,4-6H2,1-3H3,(H,14,15)/t7-,8-,9-/m0/s1
InChIKeyGUOCNDJUQRXVIX-CIUDSAMLSA-N
XLogP1.72
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,6S,7S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[4.1.0]heptane-7-carboxylic acid with MolForge

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Related Compounds

1-Boc-2-Piperidineacetic Acid
CID 5058536
2-[(2S)-1-[(tert-butoxy)carbonyl]piperidin-2-yl]acetic acid
CID 1514276
2-((2R)-1-((tert-butoxy)carbonyl)piperidin-2-yl)acetic acid
CID 1514277
8-[(Tert-butoxy)carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 18507025
rac-(1R,2S)-2-(1-(tert-butoxycarbonyl)piperidin-4-yl)cyclopropanecarboxylic acid
CID 18738149
1-(Tert-butoxycarbonyl)-4-(cyclopropylmethyl)piperidine-4-carboxylic acid
CID 21061045
exo-8-Boc-8-azabicyclo(3.2.1)octane-3-carboxylic acid
CID 50999080
3-Boc-3-azabicyclo(3.2.1)octane-8-carboxylic acid
CID 71305897
2-((Tert-butoxy)carbonyl)-2-azabicyclo(4.1.0)heptane-3-carboxylic acid
CID 78024213
1-{1-[(Tert-butoxy)carbonyl]piperidin-2-yl}cyclopropane-1-carboxylic acid
CID 83903171
(1R,5S)-rel-3-tert-Butoxycarbonyl-3-azabicyclo(3.2.1)octane-8-carboxylic acid
CID 86334839
4-((Tert-butoxy)carbonyl)-4-azaspiro(2.5)octane-7-carboxylic acid
CID 105511011

Frequently Asked Questions

What is the IUPAC name of (1S,6S,7S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[4.1.0]heptane-7-carboxylic acid?
The IUPAC name of (1S,6S,7S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[4.1.0]heptane-7-carboxylic acid (CID 50986428) is (1S,6S,7S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[4.1.0]heptane-7-carboxylic acid.
What is the SMILES notation for (1S,6S,7S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[4.1.0]heptane-7-carboxylic acid?
The canonical SMILES for (1S,6S,7S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[4.1.0]heptane-7-carboxylic acid is CC(C)(C)OC(=O)N1CCC[C@H]2[C@H](C(=O)O)[C@H]21.
What is the InChIKey of (1S,6S,7S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[4.1.0]heptane-7-carboxylic acid?
The InChIKey is GUOCNDJUQRXVIX-CIUDSAMLSA-N. The full InChI is InChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-6-4-5-7-8(9(7)13)10(14)15/h7-9H,4-6H2,1-3H3,(H,14,15)/t7-,8-,9-/m0/s1.
What are the key properties of (1S,6S,7S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[4.1.0]heptane-7-carboxylic acid?
(1S,6S,7S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[4.1.0]heptane-7-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,7S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[4.1.0]heptane-7-carboxylic acid is sourced from PubChem (CID 50986428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).