1-(aminomethyl)-3-hydroxycycloheptane-1-carboxylic acid

C9H17NO3 — CID 163875630

IUPAC1-(aminomethyl)-3-hydroxycycloheptane-1-carboxylic acid
SMILESNCC1(C(=O)O)CCCCC(O)C1
InChIInChI=1S/C9H17NO3/c10-6-9(8(12)13)4-2-1-3-7(11)5-9/h7,11H,1-6,10H2,(H,12,13)
InChIKeyPOPOSFVXMWRDGT-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.34
Rot. Bonds2

About 1-(aminomethyl)-3-hydroxycycloheptane-1-carboxylic acid

1-(aminomethyl)-3-hydroxycycloheptane-1-carboxylic acid (PubChem CID 163875630) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 1-(aminomethyl)-3-hydroxycycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-(aminomethyl)-3-hydroxycycloheptane-1-carboxylic acid
PubChem CID163875630
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name1-(aminomethyl)-3-hydroxycycloheptane-1-carboxylic acid
SMILESNCC1(C(=O)O)CCCCC(O)C1
InChIInChI=1S/C9H17NO3/c10-6-9(8(12)13)4-2-1-3-7(11)5-9/h7,11H,1-6,10H2,(H,12,13)
InChIKeyPOPOSFVXMWRDGT-UHFFFAOYSA-N
XLogP0.34
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-3-hydroxycycloheptane-1-carboxylic acid?
The IUPAC name of 1-(aminomethyl)-3-hydroxycycloheptane-1-carboxylic acid (CID 163875630) is 1-(aminomethyl)-3-hydroxycycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-(aminomethyl)-3-hydroxycycloheptane-1-carboxylic acid?
The canonical SMILES for 1-(aminomethyl)-3-hydroxycycloheptane-1-carboxylic acid is NCC1(C(=O)O)CCCCC(O)C1.
What is the InChIKey of 1-(aminomethyl)-3-hydroxycycloheptane-1-carboxylic acid?
The InChIKey is POPOSFVXMWRDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c10-6-9(8(12)13)4-2-1-3-7(11)5-9/h7,11H,1-6,10H2,(H,12,13).
What are the key properties of 1-(aminomethyl)-3-hydroxycycloheptane-1-carboxylic acid?
1-(aminomethyl)-3-hydroxycycloheptane-1-carboxylic acid has a molecular weight of 187.24 g/mol, XLogP of 0.34, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-3-hydroxycycloheptane-1-carboxylic acid is sourced from PubChem (CID 163875630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).