N-[[4-[[(Z)-2-aminoethenyl]sulfanylmethyl]phenyl]methyl]formamide;[2-(3-chlorophenyl)pyrrolidin-1-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone

C27H34ClN3O4S — CID 143154849

IUPACN-[[4-[[(Z)-2-aminoethenyl]sulfanylmethyl]phenyl]methyl]formamide;[2-(3-chlorophenyl)pyrrolidin-1-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone
SMILESCC1(C)OC[C@H](C(=O)N2CCCC2c2cccc(Cl)c2)O1.N/C=C\SCc1ccc(CNC=O)cc1
InChIInChI=1S/C16H20ClNO3.C11H14N2OS/c1-16(2)20-10-14(21-16)15(19)18-8-4-7-13(18)11-5-3-6-12(17)9-11;12-5-6-15-8-11-3-1-10(2-4-11)7-13-9-14/h3,5-6,9,13-14H,4,7-8,10H2,1-2H3;1-6,9H,7-8,12H2,(H,13,14)/b;6-5-/t13?,14-;/m1./s1
InChIKeyGJHBSNZCHLMKOB-UTAMJRHPSA-N
MW532.11 g/mol
LogP4.75
Rot. Bonds8

About N-[[4-[[(Z)-2-aminoethenyl]sulfanylmethyl]phenyl]methyl]formamide;[2-(3-chlorophenyl)pyrrolidin-1-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone

N-[[4-[[(Z)-2-aminoethenyl]sulfanylmethyl]phenyl]methyl]formamide;[2-(3-chlorophenyl)pyrrolidin-1-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone (PubChem CID 143154849) has the molecular formula C27H34ClN3O4S and a molecular weight of 532.11 g/mol. Its IUPAC name is N-[[4-[[(Z)-2-aminoethenyl]sulfanylmethyl]phenyl]methyl]formamide;[2-(3-chlorophenyl)pyrrolidin-1-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone.

Molecular Properties

Compound NameN-[[4-[[(Z)-2-aminoethenyl]sulfanylmethyl]phenyl]methyl]formamide;[2-(3-chlorophenyl)pyrrolidin-1-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone
PubChem CID143154849
Molecular FormulaC27H34ClN3O4S
Molecular Weight532.11 g/mol
Exact Mass531.20
IUPAC NameN-[[4-[[(Z)-2-aminoethenyl]sulfanylmethyl]phenyl]methyl]formamide;[2-(3-chlorophenyl)pyrrolidin-1-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone
SMILESCC1(C)OC[C@H](C(=O)N2CCCC2c2cccc(Cl)c2)O1.N/C=C\SCc1ccc(CNC=O)cc1
InChIInChI=1S/C16H20ClNO3.C11H14N2OS/c1-16(2)20-10-14(21-16)15(19)18-8-4-7-13(18)11-5-3-6-12(17)9-11;12-5-6-15-8-11-3-1-10(2-4-11)7-13-9-14/h3,5-6,9,13-14H,4,7-8,10H2,1-2H3;1-6,9H,7-8,12H2,(H,13,14)/b;6-5-/t13?,14-;/m1./s1
InChIKeyGJHBSNZCHLMKOB-UTAMJRHPSA-N
XLogP4.75
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.11
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[2-(3-chlorophenyl)pyrrolidin-1-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone;ethane;formic acid
CID 143479334
[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methanone
CID 160684070
[(4R,5S)-5-[1-[3-(4-chlorophenyl)prop-2-ynylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[2-(3-chlorophenyl)pyrrolidin-1-yl]methanone
CID 143479130
[1-(aminomethyl)cyclopropyl]-[2-(3-chlorophenyl)pyrrolidin-1-yl]methanone
CID 115452869
1-[2-(3-chlorophenyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 60949572
2-(1-aminocyclobutyl)-1-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]ethanone
CID 97161070
1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-(3-methylazetidin-3-yl)oxyethanone
CID 102611255
3-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-methoxypropan-1-one
CID 106112107
2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 54872576
1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-pyrimidin-5-ylethanone
CID 166212254
2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-methylpentan-1-one
CID 60946946
2-[2-(3-chlorophenyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 60950016

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(Z)-2-aminoethenyl]sulfanylmethyl]phenyl]methyl]formamide;[2-(3-chlorophenyl)pyrrolidin-1-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone?
The IUPAC name of N-[[4-[[(Z)-2-aminoethenyl]sulfanylmethyl]phenyl]methyl]formamide;[2-(3-chlorophenyl)pyrrolidin-1-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone (CID 143154849) is N-[[4-[[(Z)-2-aminoethenyl]sulfanylmethyl]phenyl]methyl]formamide;[2-(3-chlorophenyl)pyrrolidin-1-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone.
What is the SMILES notation for N-[[4-[[(Z)-2-aminoethenyl]sulfanylmethyl]phenyl]methyl]formamide;[2-(3-chlorophenyl)pyrrolidin-1-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone?
The canonical SMILES for N-[[4-[[(Z)-2-aminoethenyl]sulfanylmethyl]phenyl]methyl]formamide;[2-(3-chlorophenyl)pyrrolidin-1-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone is CC1(C)OC[C@H](C(=O)N2CCCC2c2cccc(Cl)c2)O1.N/C=C\SCc1ccc(CNC=O)cc1.
What is the InChIKey of N-[[4-[[(Z)-2-aminoethenyl]sulfanylmethyl]phenyl]methyl]formamide;[2-(3-chlorophenyl)pyrrolidin-1-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone?
The InChIKey is GJHBSNZCHLMKOB-UTAMJRHPSA-N. The full InChI is InChI=1S/C16H20ClNO3.C11H14N2OS/c1-16(2)20-10-14(21-16)15(19)18-8-4-7-13(18)11-5-3-6-12(17)9-11;12-5-6-15-8-11-3-1-10(2-4-11)7-13-9-14/h3,5-6,9,13-14H,4,7-8,10H2,1-2H3;1-6,9H,7-8,12H2,(H,13,14)/b;6-5-/t13?,14-;/m1./s1.
What are the key properties of N-[[4-[[(Z)-2-aminoethenyl]sulfanylmethyl]phenyl]methyl]formamide;[2-(3-chlorophenyl)pyrrolidin-1-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone?
N-[[4-[[(Z)-2-aminoethenyl]sulfanylmethyl]phenyl]methyl]formamide;[2-(3-chlorophenyl)pyrrolidin-1-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone has a molecular weight of 532.11 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[(Z)-2-aminoethenyl]sulfanylmethyl]phenyl]methyl]formamide;[2-(3-chlorophenyl)pyrrolidin-1-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone is sourced from PubChem (CID 143154849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).