[(1S,5R,6R)-6-acetamido-3-bromo-5-pentan-3-yloxycyclohex-3-en-1-yl] carbamate

C14H23BrN2O4 — CID 66921837

IUPAC[(1S,5R,6R)-6-acetamido-3-bromo-5-pentan-3-yloxycyclohex-3-en-1-yl] carbamate
SMILESCCC(CC)O[C@@H]1C=C(Br)C[C@H](OC(N)=O)[C@H]1NC(C)=O
InChIInChI=1S/C14H23BrN2O4/c1-4-10(5-2)20-11-6-9(15)7-12(21-14(16)19)13(11)17-8(3)18/h6,10-13H,4-5,7H2,1-3H3,(H2,16,19)(H,17,18)/t11-,12+,13+/m1/s1
InChIKeyYAOXPPCSWFUQOE-AGIUHOORSA-N
MW363.25 g/mol
LogP2.21
Rot. Bonds6

About [(1S,5R,6R)-6-acetamido-3-bromo-5-pentan-3-yloxycyclohex-3-en-1-yl] carbamate

[(1S,5R,6R)-6-acetamido-3-bromo-5-pentan-3-yloxycyclohex-3-en-1-yl] carbamate (PubChem CID 66921837) has the molecular formula C14H23BrN2O4 and a molecular weight of 363.25 g/mol. Its IUPAC name is [(1S,5R,6R)-6-acetamido-3-bromo-5-pentan-3-yloxycyclohex-3-en-1-yl] carbamate.

Molecular Properties

Compound Name[(1S,5R,6R)-6-acetamido-3-bromo-5-pentan-3-yloxycyclohex-3-en-1-yl] carbamate
PubChem CID66921837
Molecular FormulaC14H23BrN2O4
Molecular Weight363.25 g/mol
Exact Mass362.08
IUPAC Name[(1S,5R,6R)-6-acetamido-3-bromo-5-pentan-3-yloxycyclohex-3-en-1-yl] carbamate
SMILESCCC(CC)O[C@@H]1C=C(Br)C[C@H](OC(N)=O)[C@H]1NC(C)=O
InChIInChI=1S/C14H23BrN2O4/c1-4-10(5-2)20-11-6-9(15)7-12(21-14(16)19)13(11)17-8(3)18/h6,10-13H,4-5,7H2,1-3H3,(H2,16,19)(H,17,18)/t11-,12+,13+/m1/s1
InChIKeyYAOXPPCSWFUQOE-AGIUHOORSA-N
XLogP2.21
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6R)-6-acetamido-3-bromo-5-pentan-3-yloxycyclohex-3-en-1-yl] carbamate?
The IUPAC name of [(1S,5R,6R)-6-acetamido-3-bromo-5-pentan-3-yloxycyclohex-3-en-1-yl] carbamate (CID 66921837) is [(1S,5R,6R)-6-acetamido-3-bromo-5-pentan-3-yloxycyclohex-3-en-1-yl] carbamate.
What is the SMILES notation for [(1S,5R,6R)-6-acetamido-3-bromo-5-pentan-3-yloxycyclohex-3-en-1-yl] carbamate?
The canonical SMILES for [(1S,5R,6R)-6-acetamido-3-bromo-5-pentan-3-yloxycyclohex-3-en-1-yl] carbamate is CCC(CC)O[C@@H]1C=C(Br)C[C@H](OC(N)=O)[C@H]1NC(C)=O.
What is the InChIKey of [(1S,5R,6R)-6-acetamido-3-bromo-5-pentan-3-yloxycyclohex-3-en-1-yl] carbamate?
The InChIKey is YAOXPPCSWFUQOE-AGIUHOORSA-N. The full InChI is InChI=1S/C14H23BrN2O4/c1-4-10(5-2)20-11-6-9(15)7-12(21-14(16)19)13(11)17-8(3)18/h6,10-13H,4-5,7H2,1-3H3,(H2,16,19)(H,17,18)/t11-,12+,13+/m1/s1.
What are the key properties of [(1S,5R,6R)-6-acetamido-3-bromo-5-pentan-3-yloxycyclohex-3-en-1-yl] carbamate?
[(1S,5R,6R)-6-acetamido-3-bromo-5-pentan-3-yloxycyclohex-3-en-1-yl] carbamate has a molecular weight of 363.25 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,6R)-6-acetamido-3-bromo-5-pentan-3-yloxycyclohex-3-en-1-yl] carbamate is sourced from PubChem (CID 66921837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).