tert-butyl N-[4-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-4-oxobutyl]carbamate

C17H23Cl2FN2O3 — CID 9187263

IUPACtert-butyl N-[4-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-4-oxobutyl]carbamate
SMILESC[C@H](NC(=O)CCCNC(=O)OC(C)(C)C)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C17H23Cl2FN2O3/c1-10(11-8-14(20)13(19)9-12(11)18)22-15(23)6-5-7-21-16(24)25-17(2,3)4/h8-10H,5-7H2,1-4H3,(H,21,24)(H,22,23)/t10-/m0/s1
InChIKeyADHPGDBRWFZFKS-JTQLQIEISA-N
MW393.29 g/mol
LogP4.61
Rot. Bonds6

About tert-butyl N-[4-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-4-oxobutyl]carbamate

tert-butyl N-[4-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-4-oxobutyl]carbamate (PubChem CID 9187263) has the molecular formula C17H23Cl2FN2O3 and a molecular weight of 393.29 g/mol. Its IUPAC name is tert-butyl N-[4-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-4-oxobutyl]carbamate
PubChem CID9187263
Molecular FormulaC17H23Cl2FN2O3
Molecular Weight393.29 g/mol
Exact Mass392.11
IUPAC Nametert-butyl N-[4-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-4-oxobutyl]carbamate
SMILESC[C@H](NC(=O)CCCNC(=O)OC(C)(C)C)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C17H23Cl2FN2O3/c1-10(11-8-14(20)13(19)9-12(11)18)22-15(23)6-5-7-21-16(24)25-17(2,3)4/h8-10H,5-7H2,1-4H3,(H,21,24)(H,22,23)/t10-/m0/s1
InChIKeyADHPGDBRWFZFKS-JTQLQIEISA-N
XLogP4.61
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.29
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(methylamino)butanamide;hydrochloride
CID 119686394
7-amino-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]heptanamide;hydrochloride
CID 119686390
tert-butyl N-[3-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-3-oxopropyl]carbamate
CID 9225218
tert-butyl N-[4-[1-(2-bromophenyl)ethylamino]-4-oxobutyl]carbamate
CID 51217500
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(diethylamino)acetamide
CID 112799664
tert-butyl N-[4-(butan-2-ylamino)-4-oxobutyl]carbamate
CID 24688510
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 112764247
N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(2-fluorophenoxy)acetamide
CID 8795213
tert-butyl N-[5-(4-chloro-3-fluorophenyl)-5-oxopentyl]carbamate
CID 68756949
tert-butyl N-[3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide
CID 111044747
3-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-2-methoxy-2-methyl-3-oxopropanoic acid
CID 146135575
tert-butyl N-[4-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]butyl]carbamate;hydroiodide
CID 110027016

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-4-oxobutyl]carbamate (CID 9187263) is tert-butyl N-[4-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-4-oxobutyl]carbamate is C[C@H](NC(=O)CCCNC(=O)OC(C)(C)C)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of tert-butyl N-[4-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-4-oxobutyl]carbamate?
The InChIKey is ADHPGDBRWFZFKS-JTQLQIEISA-N. The full InChI is InChI=1S/C17H23Cl2FN2O3/c1-10(11-8-14(20)13(19)9-12(11)18)22-15(23)6-5-7-21-16(24)25-17(2,3)4/h8-10H,5-7H2,1-4H3,(H,21,24)(H,22,23)/t10-/m0/s1.
What are the key properties of tert-butyl N-[4-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-4-oxobutyl]carbamate?
tert-butyl N-[4-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-4-oxobutyl]carbamate has a molecular weight of 393.29 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-4-oxobutyl]carbamate is sourced from PubChem (CID 9187263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).