2-[(3R,5Z,8S)-3-[3-[4-(aminomethyl)cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4,7,8-tetrahydrooxaborocin-8-yl]acetic acid

C18H30BNO5 — CID 147164810

IUPAC2-[(3R,5Z,8S)-3-[3-[4-(aminomethyl)cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4,7,8-tetrahydrooxaborocin-8-yl]acetic acid
SMILESNCC1CCC(CC(=O)C[C@H]2C/C=C\C[C@@H](CC(=O)O)OB2O)CC1
InChIInChI=1S/C18H30BNO5/c20-12-14-7-5-13(6-8-14)9-16(21)10-15-3-1-2-4-17(11-18(22)23)25-19(15)24/h1-2,13-15,17,24H,3-12,20H2,(H,22,23)/b2-1-/t13?,14?,15-,17+/m1/s1
InChIKeyBWNYXXAFOZOHNF-DTPFJIPKSA-N
MW351.25 g/mol
LogP2.16
Rot. Bonds7

About 2-[(3R,5Z,8S)-3-[3-[4-(aminomethyl)cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4,7,8-tetrahydrooxaborocin-8-yl]acetic acid

2-[(3R,5Z,8S)-3-[3-[4-(aminomethyl)cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4,7,8-tetrahydrooxaborocin-8-yl]acetic acid (PubChem CID 147164810) has the molecular formula C18H30BNO5 and a molecular weight of 351.25 g/mol. Its IUPAC name is 2-[(3R,5Z,8S)-3-[3-[4-(aminomethyl)cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4,7,8-tetrahydrooxaborocin-8-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,5Z,8S)-3-[3-[4-(aminomethyl)cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4,7,8-tetrahydrooxaborocin-8-yl]acetic acid
PubChem CID147164810
Molecular FormulaC18H30BNO5
Molecular Weight351.25 g/mol
Exact Mass351.22
IUPAC Name2-[(3R,5Z,8S)-3-[3-[4-(aminomethyl)cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4,7,8-tetrahydrooxaborocin-8-yl]acetic acid
SMILESNCC1CCC(CC(=O)C[C@H]2C/C=C\C[C@@H](CC(=O)O)OB2O)CC1
InChIInChI=1S/C18H30BNO5/c20-12-14-7-5-13(6-8-14)9-16(21)10-15-3-1-2-4-17(11-18(22)23)25-19(15)24/h1-2,13-15,17,24H,3-12,20H2,(H,22,23)/b2-1-/t13?,14?,15-,17+/m1/s1
InChIKeyBWNYXXAFOZOHNF-DTPFJIPKSA-N
XLogP2.16
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.25
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5Z,8S)-3-[3-[4-(aminomethyl)cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4,7,8-tetrahydrooxaborocin-8-yl]acetic acid?
The IUPAC name of 2-[(3R,5Z,8S)-3-[3-[4-(aminomethyl)cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4,7,8-tetrahydrooxaborocin-8-yl]acetic acid (CID 147164810) is 2-[(3R,5Z,8S)-3-[3-[4-(aminomethyl)cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4,7,8-tetrahydrooxaborocin-8-yl]acetic acid.
What is the SMILES notation for 2-[(3R,5Z,8S)-3-[3-[4-(aminomethyl)cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4,7,8-tetrahydrooxaborocin-8-yl]acetic acid?
The canonical SMILES for 2-[(3R,5Z,8S)-3-[3-[4-(aminomethyl)cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4,7,8-tetrahydrooxaborocin-8-yl]acetic acid is NCC1CCC(CC(=O)C[C@H]2C/C=C\C[C@@H](CC(=O)O)OB2O)CC1.
What is the InChIKey of 2-[(3R,5Z,8S)-3-[3-[4-(aminomethyl)cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4,7,8-tetrahydrooxaborocin-8-yl]acetic acid?
The InChIKey is BWNYXXAFOZOHNF-DTPFJIPKSA-N. The full InChI is InChI=1S/C18H30BNO5/c20-12-14-7-5-13(6-8-14)9-16(21)10-15-3-1-2-4-17(11-18(22)23)25-19(15)24/h1-2,13-15,17,24H,3-12,20H2,(H,22,23)/b2-1-/t13?,14?,15-,17+/m1/s1.
What are the key properties of 2-[(3R,5Z,8S)-3-[3-[4-(aminomethyl)cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4,7,8-tetrahydrooxaborocin-8-yl]acetic acid?
2-[(3R,5Z,8S)-3-[3-[4-(aminomethyl)cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4,7,8-tetrahydrooxaborocin-8-yl]acetic acid has a molecular weight of 351.25 g/mol, XLogP of 2.16, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5Z,8S)-3-[3-[4-(aminomethyl)cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4,7,8-tetrahydrooxaborocin-8-yl]acetic acid is sourced from PubChem (CID 147164810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).