[(1S,5R)-8-[5-(2-chloroacetyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid

C15H18ClN3O3 — CID 87387260

IUPAC[(1S,5R)-8-[5-(2-chloroacetyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid
SMILESO=C(O)NC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(=O)CCl)cn1
InChIInChI=1S/C15H18ClN3O3/c16-7-13(20)9-1-4-14(17-8-9)19-11-2-3-12(19)6-10(5-11)18-15(21)22/h1,4,8,10-12,18H,2-3,5-7H2,(H,21,22)/t10?,11-,12+
InChIKeyQVYHKFFNUYMFTR-YOGCLGLASA-N
MW323.78 g/mol
LogP2.27
Rot. Bonds4

About [(1S,5R)-8-[5-(2-chloroacetyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid

[(1S,5R)-8-[5-(2-chloroacetyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid (PubChem CID 87387260) has the molecular formula C15H18ClN3O3 and a molecular weight of 323.78 g/mol. Its IUPAC name is [(1S,5R)-8-[5-(2-chloroacetyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid.

Molecular Properties

Compound Name[(1S,5R)-8-[5-(2-chloroacetyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid
PubChem CID87387260
Molecular FormulaC15H18ClN3O3
Molecular Weight323.78 g/mol
Exact Mass323.10
IUPAC Name[(1S,5R)-8-[5-(2-chloroacetyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid
SMILESO=C(O)NC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(=O)CCl)cn1
InChIInChI=1S/C15H18ClN3O3/c16-7-13(20)9-1-4-14(17-8-9)19-11-2-3-12(19)6-10(5-11)18-15(21)22/h1,4,8,10-12,18H,2-3,5-7H2,(H,21,22)/t10?,11-,12+
InChIKeyQVYHKFFNUYMFTR-YOGCLGLASA-N
XLogP2.27
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-8-[5-(2-chloroacetyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid?
The IUPAC name of [(1S,5R)-8-[5-(2-chloroacetyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid (CID 87387260) is [(1S,5R)-8-[5-(2-chloroacetyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid.
What is the SMILES notation for [(1S,5R)-8-[5-(2-chloroacetyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid?
The canonical SMILES for [(1S,5R)-8-[5-(2-chloroacetyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid is O=C(O)NC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(=O)CCl)cn1.
What is the InChIKey of [(1S,5R)-8-[5-(2-chloroacetyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid?
The InChIKey is QVYHKFFNUYMFTR-YOGCLGLASA-N. The full InChI is InChI=1S/C15H18ClN3O3/c16-7-13(20)9-1-4-14(17-8-9)19-11-2-3-12(19)6-10(5-11)18-15(21)22/h1,4,8,10-12,18H,2-3,5-7H2,(H,21,22)/t10?,11-,12+.
What are the key properties of [(1S,5R)-8-[5-(2-chloroacetyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid?
[(1S,5R)-8-[5-(2-chloroacetyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid has a molecular weight of 323.78 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-8-[5-(2-chloroacetyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid is sourced from PubChem (CID 87387260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).