[(2R,4S)-4-(4-chlorophenoxy)pyrrolidin-2-yl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone

C20H28ClN3O2 — CID 46887963

IUPAC[(2R,4S)-4-(4-chlorophenoxy)pyrrolidin-2-yl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone
SMILESO=C([C@H]1C[C@H](Oc2ccc(Cl)cc2)CN1)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C20H28ClN3O2/c21-15-5-7-17(8-6-15)26-18-13-19(22-14-18)20(25)24-10-2-9-23(11-12-24)16-3-1-4-16/h5-8,16,18-19,22H,1-4,9-14H2/t18-,19+/m0/s1
InChIKeyOQKSKCQEXCCVNW-RBUKOAKNSA-N
MW377.92 g/mol
LogP2.54
Rot. Bonds4

About [(2R,4S)-4-(4-chlorophenoxy)pyrrolidin-2-yl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone

[(2R,4S)-4-(4-chlorophenoxy)pyrrolidin-2-yl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone (PubChem CID 46887963) has the molecular formula C20H28ClN3O2 and a molecular weight of 377.92 g/mol. Its IUPAC name is [(2R,4S)-4-(4-chlorophenoxy)pyrrolidin-2-yl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[(2R,4S)-4-(4-chlorophenoxy)pyrrolidin-2-yl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone
PubChem CID46887963
Molecular FormulaC20H28ClN3O2
Molecular Weight377.92 g/mol
Exact Mass377.19
IUPAC Name[(2R,4S)-4-(4-chlorophenoxy)pyrrolidin-2-yl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone
SMILESO=C([C@H]1C[C@H](Oc2ccc(Cl)cc2)CN1)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C20H28ClN3O2/c21-15-5-7-17(8-6-15)26-18-13-19(22-14-18)20(25)24-10-2-9-23(11-12-24)16-3-1-4-16/h5-8,16,18-19,22H,1-4,9-14H2/t18-,19+/m0/s1
InChIKeyOQKSKCQEXCCVNW-RBUKOAKNSA-N
XLogP2.54
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.92
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4-(4-chlorophenoxy)pyrrolidin-2-yl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [(2R,4S)-4-(4-chlorophenoxy)pyrrolidin-2-yl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone (CID 46887963) is [(2R,4S)-4-(4-chlorophenoxy)pyrrolidin-2-yl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [(2R,4S)-4-(4-chlorophenoxy)pyrrolidin-2-yl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [(2R,4S)-4-(4-chlorophenoxy)pyrrolidin-2-yl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone is O=C([C@H]1C[C@H](Oc2ccc(Cl)cc2)CN1)N1CCCN(C2CCC2)CC1.
What is the InChIKey of [(2R,4S)-4-(4-chlorophenoxy)pyrrolidin-2-yl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone?
The InChIKey is OQKSKCQEXCCVNW-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H28ClN3O2/c21-15-5-7-17(8-6-15)26-18-13-19(22-14-18)20(25)24-10-2-9-23(11-12-24)16-3-1-4-16/h5-8,16,18-19,22H,1-4,9-14H2/t18-,19+/m0/s1.
What are the key properties of [(2R,4S)-4-(4-chlorophenoxy)pyrrolidin-2-yl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone?
[(2R,4S)-4-(4-chlorophenoxy)pyrrolidin-2-yl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone has a molecular weight of 377.92 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4-(4-chlorophenoxy)pyrrolidin-2-yl]-(4-cyclobutyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 46887963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).