tert-butyl N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]carbamate

C19H28ClFN2O4 — CID 155076412

IUPACtert-butyl N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@H](NCC(O)COc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C19H28ClFN2O4/c1-19(2,3)27-18(25)23-13-5-4-12(8-13)22-10-14(24)11-26-15-6-7-16(20)17(21)9-15/h6-7,9,12-14,22,24H,4-5,8,10-11H2,1-3H3,(H,23,25)/t12-,13-,14?/m0/s1
InChIKeyRBSHTAIJDLKGAT-RFHHWMCGSA-N
MW402.89 g/mol
LogP3.25
Rot. Bonds7

About tert-butyl N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]carbamate

tert-butyl N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]carbamate (PubChem CID 155076412) has the molecular formula C19H28ClFN2O4 and a molecular weight of 402.89 g/mol. Its IUPAC name is tert-butyl N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]carbamate
PubChem CID155076412
Molecular FormulaC19H28ClFN2O4
Molecular Weight402.89 g/mol
Exact Mass402.17
IUPAC Nametert-butyl N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@H](NCC(O)COc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C19H28ClFN2O4/c1-19(2,3)27-18(25)23-13-5-4-12(8-13)22-10-14(24)11-26-15-6-7-16(20)17(21)9-15/h6-7,9,12-14,22,24H,4-5,8,10-11H2,1-3H3,(H,23,25)/t12-,13-,14?/m0/s1
InChIKeyRBSHTAIJDLKGAT-RFHHWMCGSA-N
XLogP3.25
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.89
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-4-yl]carbamate
CID 146506041
tert-butyl N-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]carbamate
CID 155076375
[4-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclohexyl]methyl N-tert-butylcarbamate
CID 175222275
(2R)-1-[[(1S)-3-aminocyclopentyl]amino]-3-(4-chloro-3-fluorophenoxy)propan-2-ol;2,2,2-trifluoroacetic acid
CID 155069113
tert-butyl N-[3-[4-(4-chloro-3-fluorophenoxy)-3-oxobutyl]cyclopentyl]carbamate
CID 157442756
5-chloro-N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]-1-benzofuran-2-carboxamide
CID 155069095
2-(4-chloro-3-fluorophenoxy)-N-[4-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]-3,5-dimethylcyclohexyl]acetamide
CID 166788581
4-[(1R,3S)-3-aminocyclopentyl]-1-(4-chloro-3-fluorophenoxy)butan-2-ol;2-(4-chloro-3-fluorophenoxy)acetic acid;2-(4-chloro-3-fluorophenoxy)-N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]acetamide;2,2,2-trifluoroacetic acid
CID 158722904
tert-butyl N-[3-[(2-hydroxy-4,4-dimethylpentyl)amino]cyclohexyl]carbamate
CID 107151492
tert-butyl N-[3-(2-chloro-5-fluoroanilino)cyclopentyl]carbamate
CID 107527251
5-chloro-N-[4-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]pyridine-2-carboxamide
CID 146457770
1-(cyclopentylamino)-3-(3,4-difluorophenoxy)propan-2-ol
CID 111104815

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]carbamate (CID 155076412) is tert-butyl N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]carbamate is CC(C)(C)OC(=O)N[C@H]1CC[C@H](NCC(O)COc2ccc(Cl)c(F)c2)C1.
What is the InChIKey of tert-butyl N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]carbamate?
The InChIKey is RBSHTAIJDLKGAT-RFHHWMCGSA-N. The full InChI is InChI=1S/C19H28ClFN2O4/c1-19(2,3)27-18(25)23-13-5-4-12(8-13)22-10-14(24)11-26-15-6-7-16(20)17(21)9-15/h6-7,9,12-14,22,24H,4-5,8,10-11H2,1-3H3,(H,23,25)/t12-,13-,14?/m0/s1.
What are the key properties of tert-butyl N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]carbamate?
tert-butyl N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]carbamate has a molecular weight of 402.89 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]carbamate is sourced from PubChem (CID 155076412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).