tert-butyl N-[(3S,5R)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]piperidin-1-ium-3-yl]carbamate

C21H30Cl2N3O3+ — CID 117072157

IUPACtert-butyl N-[(3S,5R)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]piperidin-1-ium-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C[NH2+]C[C@H](C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)C1
InChIInChI=1S/C21H29Cl2N3O3/c1-21(2,3)29-20(28)25-15-9-14(10-24-11-15)19(27)26(16-7-8-16)12-13-5-4-6-17(22)18(13)23/h4-6,14-16,24H,7-12H2,1-3H3,(H,25,28)/p+1/t14-,15+/m1/s1
InChIKeyVPHFZAIDKCROMZ-CABCVRRESA-O
MW443.40 g/mol
LogP2.96
Rot. Bonds5

About tert-butyl N-[(3S,5R)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]piperidin-1-ium-3-yl]carbamate

tert-butyl N-[(3S,5R)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]piperidin-1-ium-3-yl]carbamate (PubChem CID 117072157) has the molecular formula C21H30Cl2N3O3+ and a molecular weight of 443.40 g/mol. Its IUPAC name is tert-butyl N-[(3S,5R)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]piperidin-1-ium-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,5R)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]piperidin-1-ium-3-yl]carbamate
PubChem CID117072157
Molecular FormulaC21H30Cl2N3O3+
Molecular Weight443.40 g/mol
Exact Mass442.17
IUPAC Nametert-butyl N-[(3S,5R)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]piperidin-1-ium-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C[NH2+]C[C@H](C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)C1
InChIInChI=1S/C21H29Cl2N3O3/c1-21(2,3)29-20(28)25-15-9-14(10-24-11-15)19(27)26(16-7-8-16)12-13-5-4-6-17(22)18(13)23/h4-6,14-16,24H,7-12H2,1-3H3,(H,25,28)/p+1/t14-,15+/m1/s1
InChIKeyVPHFZAIDKCROMZ-CABCVRRESA-O
XLogP2.96
TPSA75.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.40
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(3S,5R)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]piperidin-1-ium-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tert-Butyl {(3s,5r)-5-[cyclopropyl(2,3-Dichlorobenzyl)carbamoyl]piperidin-3-Yl}carbamate
CID 78350457
(3R,4S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
CID 44481067
N-(3-chlorobenzyl)-1-cyclopropyl-6-oxo-3-piperidinecarboxamide
CID 24816739
N-(2-chlorobenzyl)-1-cyclopropyl-6-oxo-3-piperidinecarboxamide
CID 24816633
tert-butyl N-[[1-[(2S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate
CID 90675576
tert-butyl N-[[1-[(2S)-1-[(2,6-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]methyl]carbamate
CID 90675577
tert-butyl N-[[(3S)-1-[(2S)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate
CID 90675595
tert-butyl N-[[(3S)-1-[(2S)-1-[(2,6-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate
CID 90675596
tert-butyl N-[[(3R)-1-[(2S)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate
CID 90675613
tert-butyl N-[[(3R)-1-[(2S)-1-[(2,6-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate
CID 90675614
N-(2,5-dichlorobenzyl)-2-(1-isobutyl-3-oxo-2-piperazinyl)acetamide
CID 56896085
methyl N-[3-[[(1S)-1-(2,3-dichlorophenyl)ethyl]amino]-3-oxopropyl]carbamate
CID 97562275

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,5R)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]piperidin-1-ium-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,5R)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]piperidin-1-ium-3-yl]carbamate (CID 117072157) is tert-butyl N-[(3S,5R)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]piperidin-1-ium-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,5R)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]piperidin-1-ium-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,5R)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]piperidin-1-ium-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1C[NH2+]C[C@H](C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)C1.
What is the InChIKey of tert-butyl N-[(3S,5R)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]piperidin-1-ium-3-yl]carbamate?
The InChIKey is VPHFZAIDKCROMZ-CABCVRRESA-O. The full InChI is InChI=1S/C21H29Cl2N3O3/c1-21(2,3)29-20(28)25-15-9-14(10-24-11-15)19(27)26(16-7-8-16)12-13-5-4-6-17(22)18(13)23/h4-6,14-16,24H,7-12H2,1-3H3,(H,25,28)/p+1/t14-,15+/m1/s1.
What are the key properties of tert-butyl N-[(3S,5R)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]piperidin-1-ium-3-yl]carbamate?
tert-butyl N-[(3S,5R)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]piperidin-1-ium-3-yl]carbamate has a molecular weight of 443.40 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,5R)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]piperidin-1-ium-3-yl]carbamate is sourced from PubChem (CID 117072157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).