[(2S)-1-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]urea

C14H17Cl2N3O3 — CID 136580930

IUPAC[(2S)-1-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]urea
SMILESC[C@H](NC(N)=O)C(=O)N1CCC(Oc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C14H17Cl2N3O3/c1-8(18-14(17)21)13(20)19-5-4-10(7-19)22-9-2-3-11(15)12(16)6-9/h2-3,6,8,10H,4-5,7H2,1H3,(H3,17,18,21)/t8-,10?/m0/s1
InChIKeyPPCUGRHKKQULON-PEHGTWAWSA-N
MW346.21 g/mol
LogP2.03
Rot. Bonds4

About [(2S)-1-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]urea

[(2S)-1-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]urea (PubChem CID 136580930) has the molecular formula C14H17Cl2N3O3 and a molecular weight of 346.21 g/mol. Its IUPAC name is [(2S)-1-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]urea.

Molecular Properties

Compound Name[(2S)-1-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]urea
PubChem CID136580930
Molecular FormulaC14H17Cl2N3O3
Molecular Weight346.21 g/mol
Exact Mass345.06
IUPAC Name[(2S)-1-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]urea
SMILESC[C@H](NC(N)=O)C(=O)N1CCC(Oc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C14H17Cl2N3O3/c1-8(18-14(17)21)13(20)19-5-4-10(7-19)22-9-2-3-11(15)12(16)6-9/h2-3,6,8,10H,4-5,7H2,1H3,(H3,17,18,21)/t8-,10?/m0/s1
InChIKeyPPCUGRHKKQULON-PEHGTWAWSA-N
XLogP2.03
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
CID 120796027
(1-aminocyclopentyl)-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methanone;hydrochloride
CID 119341932
(3-aminocyclopentyl)-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methanone
CID 119815606
[(2R)-1-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]urea
CID 95869074
[4-(aminomethyl)phenyl]-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methanone;hydrochloride
CID 119341930
[(2R)-1-[4-(2,6-dimethylphenoxy)piperidin-1-yl]-1-oxopropan-2-yl]urea
CID 94636207
2-amino-1-[3-(3,4-dichlorophenoxy)piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
CID 120796457
[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-[3-methyl-5-(methylamino)-1,2-thiazol-4-yl]methanone
CID 91644564
[(2S)-1-[4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-oxopropan-2-yl]urea
CID 122138997
[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-(1,3-thiazolidin-4-yl)methanone;hydrochloride
CID 119341914
[(3S)-3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-[(3S)-morpholin-3-yl]methanone
CID 124697933
tert-butyl N-[(2S)-1-[(3R)-3-(1-chloroisoquinolin-6-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 88918953

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]urea?
The IUPAC name of [(2S)-1-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]urea (CID 136580930) is [(2S)-1-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]urea.
What is the SMILES notation for [(2S)-1-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]urea?
The canonical SMILES for [(2S)-1-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]urea is C[C@H](NC(N)=O)C(=O)N1CCC(Oc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of [(2S)-1-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]urea?
The InChIKey is PPCUGRHKKQULON-PEHGTWAWSA-N. The full InChI is InChI=1S/C14H17Cl2N3O3/c1-8(18-14(17)21)13(20)19-5-4-10(7-19)22-9-2-3-11(15)12(16)6-9/h2-3,6,8,10H,4-5,7H2,1H3,(H3,17,18,21)/t8-,10?/m0/s1.
What are the key properties of [(2S)-1-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]urea?
[(2S)-1-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]urea has a molecular weight of 346.21 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]urea is sourced from PubChem (CID 136580930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).