[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylcarbamic acid;methylcyclopropane

C22H33ClN2O3 — CID 68619466

IUPAC[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylcarbamic acid;methylcyclopropane
SMILESCC1CC1.CN(CC1CC(Oc2ccc(CN3CCCC3)c(Cl)c2)C1)C(=O)O
InChIInChI=1S/C18H25ClN2O3.C4H8/c1-20(18(22)23)11-13-8-16(9-13)24-15-5-4-14(17(19)10-15)12-21-6-2-3-7-21;1-4-2-3-4/h4-5,10,13,16H,2-3,6-9,11-12H2,1H3,(H,22,23);4H,2-3H2,1H3
InChIKeyGAIPNUKXAODCQI-UHFFFAOYSA-N
MW408.97 g/mol
LogP5.12
Rot. Bonds6

About [3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylcarbamic acid;methylcyclopropane

[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylcarbamic acid;methylcyclopropane (PubChem CID 68619466) has the molecular formula C22H33ClN2O3 and a molecular weight of 408.97 g/mol. Its IUPAC name is [3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylcarbamic acid;methylcyclopropane.

Molecular Properties

Compound Name[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylcarbamic acid;methylcyclopropane
PubChem CID68619466
Molecular FormulaC22H33ClN2O3
Molecular Weight408.97 g/mol
Exact Mass408.22
IUPAC Name[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylcarbamic acid;methylcyclopropane
SMILESCC1CC1.CN(CC1CC(Oc2ccc(CN3CCCC3)c(Cl)c2)C1)C(=O)O
InChIInChI=1S/C18H25ClN2O3.C4H8/c1-20(18(22)23)11-13-8-16(9-13)24-15-5-4-14(17(19)10-15)12-21-6-2-3-7-21;1-4-2-3-4/h4-5,10,13,16H,2-3,6-9,11-12H2,1H3,(H,22,23);4H,2-3H2,1H3
InChIKeyGAIPNUKXAODCQI-UHFFFAOYSA-N
XLogP5.12
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.97
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-4-fluoro-N-methylbenzamide
CID 15985298
3-(2-chlorophenyl)-1-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methylurea
CID 15985075
1-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-3-(4-fluorophenyl)-1-methylurea
CID 15985870
N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,1,5-trimethylpyrazole-3-carboxamide
CID 91298754
N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,4,5-trimethyl-1,2-oxazole-3-carboxamide
CID 90993702
(5-cyclopropyl-1H-pyrazol-3-yl) N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylcarbamate
CID 68618197
(5-ethyl-1,2-oxazol-3-yl) N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylcarbamate
CID 68619677
(3-propan-2-yl-1,2-oxazol-5-yl) N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylcarbamate
CID 68619474
cyclobutane;[3-[2,4-dichloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylcarbamic acid
CID 68619668
[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylcarbamic acid;cyclobutane
CID 68620346
2-chloro-N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-4-fluoro-N-methylbenzenesulfonamide
CID 68619360
N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
CID 68620052

Frequently Asked Questions

What is the IUPAC name of [3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylcarbamic acid;methylcyclopropane?
The IUPAC name of [3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylcarbamic acid;methylcyclopropane (CID 68619466) is [3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylcarbamic acid;methylcyclopropane.
What is the SMILES notation for [3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylcarbamic acid;methylcyclopropane?
The canonical SMILES for [3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylcarbamic acid;methylcyclopropane is CC1CC1.CN(CC1CC(Oc2ccc(CN3CCCC3)c(Cl)c2)C1)C(=O)O.
What is the InChIKey of [3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylcarbamic acid;methylcyclopropane?
The InChIKey is GAIPNUKXAODCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O3.C4H8/c1-20(18(22)23)11-13-8-16(9-13)24-15-5-4-14(17(19)10-15)12-21-6-2-3-7-21;1-4-2-3-4/h4-5,10,13,16H,2-3,6-9,11-12H2,1H3,(H,22,23);4H,2-3H2,1H3.
What are the key properties of [3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylcarbamic acid;methylcyclopropane?
[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylcarbamic acid;methylcyclopropane has a molecular weight of 408.97 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylcarbamic acid;methylcyclopropane is sourced from PubChem (CID 68619466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).