(2S)-2-(methoxycarbonylamino)-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]acetic acid

C11H17NO5 — CID 71003812

IUPAC(2S)-2-(methoxycarbonylamino)-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]acetic acid
SMILESCOC(=O)N[C@H](C(=O)O)[C@H]1CCOC2(CC2)C1
InChIInChI=1S/C11H17NO5/c1-16-10(15)12-8(9(13)14)7-2-5-17-11(6-7)3-4-11/h7-8H,2-6H2,1H3,(H,12,15)(H,13,14)/t7-,8-/m0/s1
InChIKeyPYBBNZISIIOSAV-YUMQZZPRSA-N
MW243.26 g/mol
LogP0.75
Rot. Bonds3

About (2S)-2-(methoxycarbonylamino)-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]acetic acid

(2S)-2-(methoxycarbonylamino)-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]acetic acid (PubChem CID 71003812) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is (2S)-2-(methoxycarbonylamino)-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-(methoxycarbonylamino)-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]acetic acid
PubChem CID71003812
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Name(2S)-2-(methoxycarbonylamino)-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]acetic acid
SMILESCOC(=O)N[C@H](C(=O)O)[C@H]1CCOC2(CC2)C1
InChIInChI=1S/C11H17NO5/c1-16-10(15)12-8(9(13)14)7-2-5-17-11(6-7)3-4-11/h7-8H,2-6H2,1H3,(H,12,15)(H,13,14)/t7-,8-/m0/s1
InChIKeyPYBBNZISIIOSAV-YUMQZZPRSA-N
XLogP0.75
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methoxycarbonylamino)-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]acetic acid?
The IUPAC name of (2S)-2-(methoxycarbonylamino)-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]acetic acid (CID 71003812) is (2S)-2-(methoxycarbonylamino)-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]acetic acid.
What is the SMILES notation for (2S)-2-(methoxycarbonylamino)-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]acetic acid?
The canonical SMILES for (2S)-2-(methoxycarbonylamino)-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]acetic acid is COC(=O)N[C@H](C(=O)O)[C@H]1CCOC2(CC2)C1.
What is the InChIKey of (2S)-2-(methoxycarbonylamino)-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]acetic acid?
The InChIKey is PYBBNZISIIOSAV-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H17NO5/c1-16-10(15)12-8(9(13)14)7-2-5-17-11(6-7)3-4-11/h7-8H,2-6H2,1H3,(H,12,15)(H,13,14)/t7-,8-/m0/s1.
What are the key properties of (2S)-2-(methoxycarbonylamino)-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]acetic acid?
(2S)-2-(methoxycarbonylamino)-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]acetic acid has a molecular weight of 243.26 g/mol, XLogP of 0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methoxycarbonylamino)-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]acetic acid is sourced from PubChem (CID 71003812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).