cis-(1S,2R)-3-[4-(hydroxymethyl)piperidine-1-carbonyl]cyclopropane-1,2-dicarboxylic acid

C12H17NO6 — CID 90962298

IUPACcis-(1S,2R)-3-[4-(hydroxymethyl)piperidine-1-carbonyl]cyclopropane-1,2-dicarboxylic acid
SMILESO=C(O)[C@@H]1C(C(=O)N2CCC(CO)CC2)[C@@H]1C(=O)O
InChIInChI=1S/C12H17NO6/c14-5-6-1-3-13(4-2-6)10(15)7-8(11(16)17)9(7)12(18)19/h6-9,14H,1-5H2,(H,16,17)(H,18,19)/t7?,8-,9+
InChIKeyHXURRROCOMQPDW-CBLAIPOGSA-N
MW271.27 g/mol
LogP-0.75
Rot. Bonds4

About cis-(1S,2R)-3-[4-(hydroxymethyl)piperidine-1-carbonyl]cyclopropane-1,2-dicarboxylic acid

cis-(1S,2R)-3-[4-(hydroxymethyl)piperidine-1-carbonyl]cyclopropane-1,2-dicarboxylic acid (PubChem CID 90962298) has the molecular formula C12H17NO6 and a molecular weight of 271.27 g/mol. Its IUPAC name is cis-(1S,2R)-3-[4-(hydroxymethyl)piperidine-1-carbonyl]cyclopropane-1,2-dicarboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-3-[4-(hydroxymethyl)piperidine-1-carbonyl]cyclopropane-1,2-dicarboxylic acid
PubChem CID90962298
Molecular FormulaC12H17NO6
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC Namecis-(1S,2R)-3-[4-(hydroxymethyl)piperidine-1-carbonyl]cyclopropane-1,2-dicarboxylic acid
SMILESO=C(O)[C@@H]1C(C(=O)N2CCC(CO)CC2)[C@@H]1C(=O)O
InChIInChI=1S/C12H17NO6/c14-5-6-1-3-13(4-2-6)10(15)7-8(11(16)17)9(7)12(18)19/h6-9,14H,1-5H2,(H,16,17)(H,18,19)/t7?,8-,9+
InChIKeyHXURRROCOMQPDW-CBLAIPOGSA-N
XLogP-0.75
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-3-[4-(hydroxymethyl)piperidine-1-carbonyl]cyclopropane-1,2-dicarboxylic acid?
The IUPAC name of cis-(1S,2R)-3-[4-(hydroxymethyl)piperidine-1-carbonyl]cyclopropane-1,2-dicarboxylic acid (CID 90962298) is cis-(1S,2R)-3-[4-(hydroxymethyl)piperidine-1-carbonyl]cyclopropane-1,2-dicarboxylic acid.
What is the SMILES notation for cis-(1S,2R)-3-[4-(hydroxymethyl)piperidine-1-carbonyl]cyclopropane-1,2-dicarboxylic acid?
The canonical SMILES for cis-(1S,2R)-3-[4-(hydroxymethyl)piperidine-1-carbonyl]cyclopropane-1,2-dicarboxylic acid is O=C(O)[C@@H]1C(C(=O)N2CCC(CO)CC2)[C@@H]1C(=O)O.
What is the InChIKey of cis-(1S,2R)-3-[4-(hydroxymethyl)piperidine-1-carbonyl]cyclopropane-1,2-dicarboxylic acid?
The InChIKey is HXURRROCOMQPDW-CBLAIPOGSA-N. The full InChI is InChI=1S/C12H17NO6/c14-5-6-1-3-13(4-2-6)10(15)7-8(11(16)17)9(7)12(18)19/h6-9,14H,1-5H2,(H,16,17)(H,18,19)/t7?,8-,9+.
What are the key properties of cis-(1S,2R)-3-[4-(hydroxymethyl)piperidine-1-carbonyl]cyclopropane-1,2-dicarboxylic acid?
cis-(1S,2R)-3-[4-(hydroxymethyl)piperidine-1-carbonyl]cyclopropane-1,2-dicarboxylic acid has a molecular weight of 271.27 g/mol, XLogP of -0.75, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-3-[4-(hydroxymethyl)piperidine-1-carbonyl]cyclopropane-1,2-dicarboxylic acid is sourced from PubChem (CID 90962298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).