(3S,4S)-1-[(3-chloro-4-propoxyphenyl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol

C18H27ClN2O3 — CID 77083327

IUPAC(3S,4S)-1-[(3-chloro-4-propoxyphenyl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol
SMILESCCCOc1ccc(CN2C[C@H](O)[C@@H](N3CCOCC3)C2)cc1Cl
InChIInChI=1S/C18H27ClN2O3/c1-2-7-24-18-4-3-14(10-15(18)19)11-20-12-16(17(22)13-20)21-5-8-23-9-6-21/h3-4,10,16-17,22H,2,5-9,11-13H2,1H3/t16-,17-/m0/s1
InChIKeyNPHLVHGMIDFWSC-IRXDYDNUSA-N
MW354.88 g/mol
LogP2.01
Rot. Bonds6

About (3S,4S)-1-[(3-chloro-4-propoxyphenyl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol

(3S,4S)-1-[(3-chloro-4-propoxyphenyl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol (PubChem CID 77083327) has the molecular formula C18H27ClN2O3 and a molecular weight of 354.88 g/mol. Its IUPAC name is (3S,4S)-1-[(3-chloro-4-propoxyphenyl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-[(3-chloro-4-propoxyphenyl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol
PubChem CID77083327
Molecular FormulaC18H27ClN2O3
Molecular Weight354.88 g/mol
Exact Mass354.17
IUPAC Name(3S,4S)-1-[(3-chloro-4-propoxyphenyl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol
SMILESCCCOc1ccc(CN2C[C@H](O)[C@@H](N3CCOCC3)C2)cc1Cl
InChIInChI=1S/C18H27ClN2O3/c1-2-7-24-18-4-3-14(10-15(18)19)11-20-12-16(17(22)13-20)21-5-8-23-9-6-21/h3-4,10,16-17,22H,2,5-9,11-13H2,1H3/t16-,17-/m0/s1
InChIKeyNPHLVHGMIDFWSC-IRXDYDNUSA-N
XLogP2.01
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R)-4-(azepan-1-yl)-1-[(3-chloro-4-ethoxyphenyl)methyl]piperidin-3-ol
CID 25454792
1-[[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-methylpyrrolidin-3-amine
CID 120909283
(3S,4S)-1-[(4-cyclopentyloxyphenyl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol
CID 56854894
(3S,4S)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol
CID 77082837
(3S,4S)-1-[(6-ethoxy-3-pyridinyl)methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol
CID 77081255
(3R)-1-[(3-methyl-4-propoxyphenyl)methyl]piperidin-3-ol
CID 167875684
2-chloro-1-propoxy-4-propylbenzene;ethane
CID 143012036
4-[(5-chloro-2-propoxyphenyl)methyl]morpholine;hydron;chloride
CID 660603
1-[1-[(3-chloro-4-ethoxyphenyl)methyl]pyrrolidin-3-yl]piperidine
CID 77095203
(3R,4R)-1-[(4-cyclopentyloxyphenyl)methyl]-4-morpholin-4-ylpiperidin-3-ol
CID 31015761
(1S,5R)-3-[(3-chloro-4-propoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
CID 154916203
[5-[3-(morpholin-4-ylmethyl)phenyl]-2-propoxyphenyl]methanol
CID 72839517

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(3-chloro-4-propoxyphenyl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol?
The IUPAC name of (3S,4S)-1-[(3-chloro-4-propoxyphenyl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol (CID 77083327) is (3S,4S)-1-[(3-chloro-4-propoxyphenyl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-1-[(3-chloro-4-propoxyphenyl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-1-[(3-chloro-4-propoxyphenyl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol is CCCOc1ccc(CN2C[C@H](O)[C@@H](N3CCOCC3)C2)cc1Cl.
What is the InChIKey of (3S,4S)-1-[(3-chloro-4-propoxyphenyl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol?
The InChIKey is NPHLVHGMIDFWSC-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H27ClN2O3/c1-2-7-24-18-4-3-14(10-15(18)19)11-20-12-16(17(22)13-20)21-5-8-23-9-6-21/h3-4,10,16-17,22H,2,5-9,11-13H2,1H3/t16-,17-/m0/s1.
What are the key properties of (3S,4S)-1-[(3-chloro-4-propoxyphenyl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol?
(3S,4S)-1-[(3-chloro-4-propoxyphenyl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol has a molecular weight of 354.88 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(3-chloro-4-propoxyphenyl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol is sourced from PubChem (CID 77083327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).