(3S)-3-[(S)-(4-chloro-2-cyclohexylphenoxy)-cyclopropylmethyl]pyrrolidine

C20H28ClNO — CID 66892355

IUPAC(3S)-3-[(S)-(4-chloro-2-cyclohexylphenoxy)-cyclopropylmethyl]pyrrolidine
SMILESClc1ccc(O[C@@H](C2CC2)[C@H]2CCNC2)c(C2CCCCC2)c1
InChIInChI=1S/C20H28ClNO/c21-17-8-9-19(18(12-17)14-4-2-1-3-5-14)23-20(15-6-7-15)16-10-11-22-13-16/h8-9,12,14-16,20,22H,1-7,10-11,13H2/t16-,20-/m0/s1
InChIKeyLFGALRRAIQNBMQ-JXFKEZNVSA-N
MW333.90 g/mol
LogP5.15
Rot. Bonds5

About (3S)-3-[(S)-(4-chloro-2-cyclohexylphenoxy)-cyclopropylmethyl]pyrrolidine

(3S)-3-[(S)-(4-chloro-2-cyclohexylphenoxy)-cyclopropylmethyl]pyrrolidine (PubChem CID 66892355) has the molecular formula C20H28ClNO and a molecular weight of 333.90 g/mol. Its IUPAC name is (3S)-3-[(S)-(4-chloro-2-cyclohexylphenoxy)-cyclopropylmethyl]pyrrolidine.

Molecular Properties

Compound Name(3S)-3-[(S)-(4-chloro-2-cyclohexylphenoxy)-cyclopropylmethyl]pyrrolidine
PubChem CID66892355
Molecular FormulaC20H28ClNO
Molecular Weight333.90 g/mol
Exact Mass333.19
IUPAC Name(3S)-3-[(S)-(4-chloro-2-cyclohexylphenoxy)-cyclopropylmethyl]pyrrolidine
SMILESClc1ccc(O[C@@H](C2CC2)[C@H]2CCNC2)c(C2CCCCC2)c1
InChIInChI=1S/C20H28ClNO/c21-17-8-9-19(18(12-17)14-4-2-1-3-5-14)23-20(15-6-7-15)16-10-11-22-13-16/h8-9,12,14-16,20,22H,1-7,10-11,13H2/t16-,20-/m0/s1
InChIKeyLFGALRRAIQNBMQ-JXFKEZNVSA-N
XLogP5.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.90
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(S)-(4-chloro-2-cyclohexylphenoxy)-[(3R)-pyrrolidin-3-yl]methyl]-1,3-oxazole
CID 66752330
4-(4-chloro-2-cyclohexylphenoxy)piperidine
CID 22397483
(3S)-3-[(R)-(2-chlorophenoxy)-cyclopropylmethyl]pyrrolidine
CID 66890173
(3S)-3-[(R)-(4-chloro-2,3-difluorophenoxy)-cyclopropylmethyl]pyrrolidine
CID 66892080
(3R)-3-[(3-chloro-4-fluorophenoxy)-cyclopropylmethyl]pyrrolidine
CID 66848895
(3S)-3-[(3-chloro-4-fluorophenoxy)-cyclopropylmethyl]pyrrolidine
CID 66889324
4-chloro-2-cyclohexyl-1-methoxybenzene
CID 71228183
(3S)-3-(5-chloro-2-methoxyphenyl)piperidine
CID 94259889
3-[(3-chloro-2-methylphenoxy)-cyclopropylmethyl]pyrrolidine
CID 76656768
(3S)-3-[(2-chloro-6-fluoro-3-methylphenoxy)-cyclopropylmethyl]pyrrolidine
CID 66892439
(3S)-3-[cyclohexyl-(2-nitrophenoxy)methyl]pyrrolidine
CID 66890273
(3R)-3-[(S)-(2-chlorophenoxy)-(oxan-4-yl)methyl]pyrrolidine
CID 66859425

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(S)-(4-chloro-2-cyclohexylphenoxy)-cyclopropylmethyl]pyrrolidine?
The IUPAC name of (3S)-3-[(S)-(4-chloro-2-cyclohexylphenoxy)-cyclopropylmethyl]pyrrolidine (CID 66892355) is (3S)-3-[(S)-(4-chloro-2-cyclohexylphenoxy)-cyclopropylmethyl]pyrrolidine.
What is the SMILES notation for (3S)-3-[(S)-(4-chloro-2-cyclohexylphenoxy)-cyclopropylmethyl]pyrrolidine?
The canonical SMILES for (3S)-3-[(S)-(4-chloro-2-cyclohexylphenoxy)-cyclopropylmethyl]pyrrolidine is Clc1ccc(O[C@@H](C2CC2)[C@H]2CCNC2)c(C2CCCCC2)c1.
What is the InChIKey of (3S)-3-[(S)-(4-chloro-2-cyclohexylphenoxy)-cyclopropylmethyl]pyrrolidine?
The InChIKey is LFGALRRAIQNBMQ-JXFKEZNVSA-N. The full InChI is InChI=1S/C20H28ClNO/c21-17-8-9-19(18(12-17)14-4-2-1-3-5-14)23-20(15-6-7-15)16-10-11-22-13-16/h8-9,12,14-16,20,22H,1-7,10-11,13H2/t16-,20-/m0/s1.
What are the key properties of (3S)-3-[(S)-(4-chloro-2-cyclohexylphenoxy)-cyclopropylmethyl]pyrrolidine?
(3S)-3-[(S)-(4-chloro-2-cyclohexylphenoxy)-cyclopropylmethyl]pyrrolidine has a molecular weight of 333.90 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(S)-(4-chloro-2-cyclohexylphenoxy)-cyclopropylmethyl]pyrrolidine is sourced from PubChem (CID 66892355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).