[(2S)-2-amino-3-[4-(aminomethyl)cyclohexyl]-3-oxopropyl] formate

C11H20N2O3 — CID 57179651

IUPAC[(2S)-2-amino-3-[4-(aminomethyl)cyclohexyl]-3-oxopropyl] formate
SMILESNCC1CCC(C(=O)[C@@H](N)COC=O)CC1
InChIInChI=1S/C11H20N2O3/c12-5-8-1-3-9(4-2-8)11(15)10(13)6-16-7-14/h7-10H,1-6,12-13H2/t8?,9?,10-/m0/s1
InChIKeyBIWSWXGNCBVMQI-RTBKNWGFSA-N
MW228.29 g/mol
LogP-0.18
Rot. Bonds6

About [(2S)-2-amino-3-[4-(aminomethyl)cyclohexyl]-3-oxopropyl] formate

[(2S)-2-amino-3-[4-(aminomethyl)cyclohexyl]-3-oxopropyl] formate (PubChem CID 57179651) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is [(2S)-2-amino-3-[4-(aminomethyl)cyclohexyl]-3-oxopropyl] formate.

Molecular Properties

Compound Name[(2S)-2-amino-3-[4-(aminomethyl)cyclohexyl]-3-oxopropyl] formate
PubChem CID57179651
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name[(2S)-2-amino-3-[4-(aminomethyl)cyclohexyl]-3-oxopropyl] formate
SMILESNCC1CCC(C(=O)[C@@H](N)COC=O)CC1
InChIInChI=1S/C11H20N2O3/c12-5-8-1-3-9(4-2-8)11(15)10(13)6-16-7-14/h7-10H,1-6,12-13H2/t8?,9?,10-/m0/s1
InChIKeyBIWSWXGNCBVMQI-RTBKNWGFSA-N
XLogP-0.18
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-3-[4-(aminomethyl)cyclohexyl]-3-oxopropyl] formate?
The IUPAC name of [(2S)-2-amino-3-[4-(aminomethyl)cyclohexyl]-3-oxopropyl] formate (CID 57179651) is [(2S)-2-amino-3-[4-(aminomethyl)cyclohexyl]-3-oxopropyl] formate.
What is the SMILES notation for [(2S)-2-amino-3-[4-(aminomethyl)cyclohexyl]-3-oxopropyl] formate?
The canonical SMILES for [(2S)-2-amino-3-[4-(aminomethyl)cyclohexyl]-3-oxopropyl] formate is NCC1CCC(C(=O)[C@@H](N)COC=O)CC1.
What is the InChIKey of [(2S)-2-amino-3-[4-(aminomethyl)cyclohexyl]-3-oxopropyl] formate?
The InChIKey is BIWSWXGNCBVMQI-RTBKNWGFSA-N. The full InChI is InChI=1S/C11H20N2O3/c12-5-8-1-3-9(4-2-8)11(15)10(13)6-16-7-14/h7-10H,1-6,12-13H2/t8?,9?,10-/m0/s1.
What are the key properties of [(2S)-2-amino-3-[4-(aminomethyl)cyclohexyl]-3-oxopropyl] formate?
[(2S)-2-amino-3-[4-(aminomethyl)cyclohexyl]-3-oxopropyl] formate has a molecular weight of 228.29 g/mol, XLogP of -0.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-3-[4-(aminomethyl)cyclohexyl]-3-oxopropyl] formate is sourced from PubChem (CID 57179651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).