[4-[3-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]phenoxy]piperidin-1-yl]-cyclopropylmethanone

C22H28N2O3 — CID 45172491

IUPAC[4-[3-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]phenoxy]piperidin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCC(Oc2cccc(C(=O)N3C[C@H]4CC[C@H]3C4)c2)CC1
InChIInChI=1S/C22H28N2O3/c25-21(16-5-6-16)23-10-8-19(9-11-23)27-20-3-1-2-17(13-20)22(26)24-14-15-4-7-18(24)12-15/h1-3,13,15-16,18-19H,4-12,14H2/t15-,18-/m0/s1
InChIKeyBVSRBKZEMJBSDR-YJBOKZPZSA-N
MW368.48 g/mol
LogP3.09
Rot. Bonds4

About [4-[3-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]phenoxy]piperidin-1-yl]-cyclopropylmethanone

[4-[3-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]phenoxy]piperidin-1-yl]-cyclopropylmethanone (PubChem CID 45172491) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is [4-[3-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]phenoxy]piperidin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[4-[3-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]phenoxy]piperidin-1-yl]-cyclopropylmethanone
PubChem CID45172491
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name[4-[3-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]phenoxy]piperidin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCC(Oc2cccc(C(=O)N3C[C@H]4CC[C@H]3C4)c2)CC1
InChIInChI=1S/C22H28N2O3/c25-21(16-5-6-16)23-10-8-19(9-11-23)27-20-3-1-2-17(13-20)22(26)24-14-15-4-7-18(24)12-15/h1-3,13,15-16,18-19H,4-12,14H2/t15-,18-/m0/s1
InChIKeyBVSRBKZEMJBSDR-YJBOKZPZSA-N
XLogP3.09
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-[3-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxybenzoyl]piperidine-2-carboxylate
CID 24793925
4-[3-[(1S,5R)-6-azabicyclo[3.2.1]octane-6-carbonyl]phenoxy]-N,N-dimethylpiperidine-1-sulfonamide
CID 133138526
cyclobutyl-[(1S,5R)-6-[3-(difluoromethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72857687
2-azabicyclo[2.2.1]heptan-2-yl-[3-(1,3-thiazol-2-yloxy)phenyl]methanone
CID 71875080
1-[3-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxyphenyl]-3-phenylpropan-1-one
CID 158871162
2-azabicyclo[2.2.1]heptan-2-yl-[3-(chloromethyl)phenyl]methanone
CID 54980829
cyclobutyl-[(1S,5R)-6-(3-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72859947
(2R)-1-(3-cyclopentyloxybenzoyl)piperidine-2-carboxylic acid
CID 99639499
[4-(4-methoxyphenoxy)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 110396820
3-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-N-(2-pyrazol-1-ylethyl)benzamide
CID 25477439
[4-(3,4-difluorophenoxy)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 84561758
3-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-N-(3-ethylhex-5-en-3-yl)benzamide
CID 138751637

Frequently Asked Questions

What is the IUPAC name of [4-[3-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]phenoxy]piperidin-1-yl]-cyclopropylmethanone?
The IUPAC name of [4-[3-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]phenoxy]piperidin-1-yl]-cyclopropylmethanone (CID 45172491) is [4-[3-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]phenoxy]piperidin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [4-[3-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]phenoxy]piperidin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [4-[3-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]phenoxy]piperidin-1-yl]-cyclopropylmethanone is O=C(C1CC1)N1CCC(Oc2cccc(C(=O)N3C[C@H]4CC[C@H]3C4)c2)CC1.
What is the InChIKey of [4-[3-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]phenoxy]piperidin-1-yl]-cyclopropylmethanone?
The InChIKey is BVSRBKZEMJBSDR-YJBOKZPZSA-N. The full InChI is InChI=1S/C22H28N2O3/c25-21(16-5-6-16)23-10-8-19(9-11-23)27-20-3-1-2-17(13-20)22(26)24-14-15-4-7-18(24)12-15/h1-3,13,15-16,18-19H,4-12,14H2/t15-,18-/m0/s1.
What are the key properties of [4-[3-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]phenoxy]piperidin-1-yl]-cyclopropylmethanone?
[4-[3-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]phenoxy]piperidin-1-yl]-cyclopropylmethanone has a molecular weight of 368.48 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]phenoxy]piperidin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 45172491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).