[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylcarbamic acid;cyclobutane

C22H33ClN2O3 — CID 68620346

IUPAC[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylcarbamic acid;cyclobutane
SMILESC1CCC1.CN(CC1CC(Oc2cccc(CN3CCCC3)c2Cl)C1)C(=O)O
InChIInChI=1S/C18H25ClN2O3.C4H8/c1-20(18(22)23)11-13-9-15(10-13)24-16-6-4-5-14(17(16)19)12-21-7-2-3-8-21;1-2-4-3-1/h4-6,13,15H,2-3,7-12H2,1H3,(H,22,23);1-4H2
InChIKeyCDPYTJKLSRAVQK-UHFFFAOYSA-N
MW408.97 g/mol
LogP5.26
Rot. Bonds6

About [3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylcarbamic acid;cyclobutane

[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylcarbamic acid;cyclobutane (PubChem CID 68620346) has the molecular formula C22H33ClN2O3 and a molecular weight of 408.97 g/mol. Its IUPAC name is [3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylcarbamic acid;cyclobutane.

Molecular Properties

Compound Name[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylcarbamic acid;cyclobutane
PubChem CID68620346
Molecular FormulaC22H33ClN2O3
Molecular Weight408.97 g/mol
Exact Mass408.22
IUPAC Name[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylcarbamic acid;cyclobutane
SMILESC1CCC1.CN(CC1CC(Oc2cccc(CN3CCCC3)c2Cl)C1)C(=O)O
InChIInChI=1S/C18H25ClN2O3.C4H8/c1-20(18(22)23)11-13-9-15(10-13)24-16-6-4-5-14(17(16)19)12-21-7-2-3-8-21;1-2-4-3-1/h4-6,13,15H,2-3,7-12H2,1H3,(H,22,23);1-4H2
InChIKeyCDPYTJKLSRAVQK-UHFFFAOYSA-N
XLogP5.26
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 ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,3-dimethylbutanamide
CID 68618757
3-tert-butyl-1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methylurea
CID 68619027
cyclobutane;[3-[2,4-dichloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylcarbamic acid
CID 68619668
3-(2-chlorophenyl)-1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methylurea
CID 68619321
3-(4-chlorophenyl)-1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methylurea
CID 68620439
N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylpiperidine-1-sulfonamide
CID 68619498
N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-2-(3-fluorophenyl)-N-methylacetamide
CID 68619212
1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methyl-3-(3-methylphenyl)urea
CID 68620366
N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methyl-2-(3-methylpyrazol-1-yl)acetamide
CID 68618704
N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-2-ethyl-N,4-dimethyl-1,3-oxazole-5-carboxamide
CID 91365860
N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-2-fluoro-N-methylbenzenesulfonamide
CID 68618622
5-chloro-N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-2-methoxy-N-methylbenzenesulfonamide
CID 68619090

Frequently Asked Questions

What is the IUPAC name of [3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylcarbamic acid;cyclobutane?
The IUPAC name of [3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylcarbamic acid;cyclobutane (CID 68620346) is [3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylcarbamic acid;cyclobutane.
What is the SMILES notation for [3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylcarbamic acid;cyclobutane?
The canonical SMILES for [3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylcarbamic acid;cyclobutane is C1CCC1.CN(CC1CC(Oc2cccc(CN3CCCC3)c2Cl)C1)C(=O)O.
What is the InChIKey of [3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylcarbamic acid;cyclobutane?
The InChIKey is CDPYTJKLSRAVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O3.C4H8/c1-20(18(22)23)11-13-9-15(10-13)24-16-6-4-5-14(17(16)19)12-21-7-2-3-8-21;1-2-4-3-1/h4-6,13,15H,2-3,7-12H2,1H3,(H,22,23);1-4H2.
What are the key properties of [3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylcarbamic acid;cyclobutane?
[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylcarbamic acid;cyclobutane has a molecular weight of 408.97 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylcarbamic acid;cyclobutane is sourced from PubChem (CID 68620346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).