tert-butyl 2-[3-[5-chloro-3-[[(3S)-4-(3-cyclopropylpropanoyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-oxopropyl]pyrrolidine-1-carboxylate

C31H46ClN3O4 — CID 159270603

IUPACtert-butyl 2-[3-[5-chloro-3-[[(3S)-4-(3-cyclopropylpropanoyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-oxopropyl]pyrrolidine-1-carboxylate
SMILESCc1c(CC(=O)CC2CCCN2C(=O)OC(C)(C)C)cc(Cl)cc1CN1CCN(C(=O)CCC2CC2)[C@@H](C)C1
InChIInChI=1S/C31H46ClN3O4/c1-21-19-33(13-14-34(21)29(37)11-10-23-8-9-23)20-25-16-26(32)15-24(22(25)2)17-28(36)18-27-7-6-12-35(27)30(38)39-31(3,4)5/h15-16,21,23,27H,6-14,17-20H2,1-5H3/t21-,27?/m0/s1
InChIKeyKXQYKFMFKMHLFI-LWAJAQLZSA-N
MW560.18 g/mol
LogP5.77
Rot. Bonds9

About tert-butyl 2-[3-[5-chloro-3-[[(3S)-4-(3-cyclopropylpropanoyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-oxopropyl]pyrrolidine-1-carboxylate

tert-butyl 2-[3-[5-chloro-3-[[(3S)-4-(3-cyclopropylpropanoyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-oxopropyl]pyrrolidine-1-carboxylate (PubChem CID 159270603) has the molecular formula C31H46ClN3O4 and a molecular weight of 560.18 g/mol. Its IUPAC name is tert-butyl 2-[3-[5-chloro-3-[[(3S)-4-(3-cyclopropylpropanoyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-oxopropyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-[5-chloro-3-[[(3S)-4-(3-cyclopropylpropanoyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-oxopropyl]pyrrolidine-1-carboxylate
PubChem CID159270603
Molecular FormulaC31H46ClN3O4
Molecular Weight560.18 g/mol
Exact Mass559.32
IUPAC Nametert-butyl 2-[3-[5-chloro-3-[[(3S)-4-(3-cyclopropylpropanoyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-oxopropyl]pyrrolidine-1-carboxylate
SMILESCc1c(CC(=O)CC2CCCN2C(=O)OC(C)(C)C)cc(Cl)cc1CN1CCN(C(=O)CCC2CC2)[C@@H](C)C1
InChIInChI=1S/C31H46ClN3O4/c1-21-19-33(13-14-34(21)29(37)11-10-23-8-9-23)20-25-16-26(32)15-24(22(25)2)17-28(36)18-27-7-6-12-35(27)30(38)39-31(3,4)5/h15-16,21,23,27H,6-14,17-20H2,1-5H3/t21-,27?/m0/s1
InChIKeyKXQYKFMFKMHLFI-LWAJAQLZSA-N
XLogP5.77
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.18
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl (2S)-4-[[5-chloro-3-[2-(5-fluoro-1-oxidopyridin-1-ium-3-yl)-2-oxoethyl]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 157125771
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CID 130201776
tert-butyl (3R)-3-[[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 118544614
1-[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-3-(1,1-dioxothian-3-yl)propan-2-one
CID 159090548
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cyclopentyl 4-[(3-amino-5-chloro-2-methylphenyl)methyl]-2-methylpiperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[5-chloro-3-[[(3S)-4-(3-cyclopropylpropanoyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-oxopropyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[3-[5-chloro-3-[[(3S)-4-(3-cyclopropylpropanoyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-oxopropyl]pyrrolidine-1-carboxylate (CID 159270603) is tert-butyl 2-[3-[5-chloro-3-[[(3S)-4-(3-cyclopropylpropanoyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-oxopropyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-[5-chloro-3-[[(3S)-4-(3-cyclopropylpropanoyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-oxopropyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[3-[5-chloro-3-[[(3S)-4-(3-cyclopropylpropanoyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-oxopropyl]pyrrolidine-1-carboxylate is Cc1c(CC(=O)CC2CCCN2C(=O)OC(C)(C)C)cc(Cl)cc1CN1CCN(C(=O)CCC2CC2)[C@@H](C)C1.
What is the InChIKey of tert-butyl 2-[3-[5-chloro-3-[[(3S)-4-(3-cyclopropylpropanoyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-oxopropyl]pyrrolidine-1-carboxylate?
The InChIKey is KXQYKFMFKMHLFI-LWAJAQLZSA-N. The full InChI is InChI=1S/C31H46ClN3O4/c1-21-19-33(13-14-34(21)29(37)11-10-23-8-9-23)20-25-16-26(32)15-24(22(25)2)17-28(36)18-27-7-6-12-35(27)30(38)39-31(3,4)5/h15-16,21,23,27H,6-14,17-20H2,1-5H3/t21-,27?/m0/s1.
What are the key properties of tert-butyl 2-[3-[5-chloro-3-[[(3S)-4-(3-cyclopropylpropanoyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-oxopropyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[3-[5-chloro-3-[[(3S)-4-(3-cyclopropylpropanoyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-oxopropyl]pyrrolidine-1-carboxylate has a molecular weight of 560.18 g/mol, XLogP of 5.77, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[5-chloro-3-[[(3S)-4-(3-cyclopropylpropanoyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-oxopropyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 159270603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).