tert-butyl N-[(4S)-5-methoxy-4-[[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]pentyl]carbamate

C22H34F3N3O3 — CID 100705528

IUPACtert-butyl N-[(4S)-5-methoxy-4-[[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]pentyl]carbamate
SMILESCOC[C@H](CCCNC(=O)OC(C)(C)C)N[C@H]1CCN(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C22H34F3N3O3/c1-21(2,3)31-20(29)26-12-5-6-18(15-30-4)27-17-11-13-28(14-17)19-9-7-16(8-10-19)22(23,24)25/h7-10,17-18,27H,5-6,11-15H2,1-4H3,(H,26,29)/t17-,18-/m0/s1
InChIKeyNEGZSWKQGPVOFX-ROUUACIJSA-N
MW445.53 g/mol
LogP4.19
Rot. Bonds9

About tert-butyl N-[(4S)-5-methoxy-4-[[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]pentyl]carbamate

tert-butyl N-[(4S)-5-methoxy-4-[[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]pentyl]carbamate (PubChem CID 100705528) has the molecular formula C22H34F3N3O3 and a molecular weight of 445.53 g/mol. Its IUPAC name is tert-butyl N-[(4S)-5-methoxy-4-[[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S)-5-methoxy-4-[[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]pentyl]carbamate
PubChem CID100705528
Molecular FormulaC22H34F3N3O3
Molecular Weight445.53 g/mol
Exact Mass445.26
IUPAC Nametert-butyl N-[(4S)-5-methoxy-4-[[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]pentyl]carbamate
SMILESCOC[C@H](CCCNC(=O)OC(C)(C)C)N[C@H]1CCN(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C22H34F3N3O3/c1-21(2,3)31-20(29)26-12-5-6-18(15-30-4)27-17-11-13-28(14-17)19-9-7-16(8-10-19)22(23,24)25/h7-10,17-18,27H,5-6,11-15H2,1-4H3,(H,26,29)/t17-,18-/m0/s1
InChIKeyNEGZSWKQGPVOFX-ROUUACIJSA-N
XLogP4.19
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[5-methoxy-4-[[1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]pentyl]carbamate
CID 119036270
tert-butyl N-[4-(cyclopent-3-en-1-ylamino)-5-methoxypentyl]carbamate
CID 103390972
tert-butyl N-[5-methoxy-4-[(2-methylcyclohexyl)amino]pentyl]carbamate
CID 103387264
tert-butyl N-[3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]propyl]carbamate
CID 111924081
(2S)-2-hydroxy-N-[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanamide
CID 97337783
tert-butyl N-[4-(cyclopentylmethylamino)-5-methoxypentyl]carbamate
CID 103387806
tert-butyl N-[5-methoxy-4-(2,2,3,3-tetrafluoropropylamino)pentyl]carbamate
CID 106289739
tert-butyl N-[1-(4-hydroxyphenyl)pyrrolidin-3-yl]carbamate
CID 142553553
tert-butyl N-[2-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]ethyl]carbamate
CID 83982069
tert-butyl N-[5-methoxy-4-[(4-methylpiperazin-1-yl)amino]pentyl]carbamate
CID 103390751
tert-butyl N-[5-methoxy-4-(propan-2-ylamino)pentyl]carbamate
CID 103386966
tert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate
CID 178166297

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S)-5-methoxy-4-[[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]pentyl]carbamate?
The IUPAC name of tert-butyl N-[(4S)-5-methoxy-4-[[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]pentyl]carbamate (CID 100705528) is tert-butyl N-[(4S)-5-methoxy-4-[[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S)-5-methoxy-4-[[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[(4S)-5-methoxy-4-[[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]pentyl]carbamate is COC[C@H](CCCNC(=O)OC(C)(C)C)N[C@H]1CCN(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of tert-butyl N-[(4S)-5-methoxy-4-[[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]pentyl]carbamate?
The InChIKey is NEGZSWKQGPVOFX-ROUUACIJSA-N. The full InChI is InChI=1S/C22H34F3N3O3/c1-21(2,3)31-20(29)26-12-5-6-18(15-30-4)27-17-11-13-28(14-17)19-9-7-16(8-10-19)22(23,24)25/h7-10,17-18,27H,5-6,11-15H2,1-4H3,(H,26,29)/t17-,18-/m0/s1.
What are the key properties of tert-butyl N-[(4S)-5-methoxy-4-[[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]pentyl]carbamate?
tert-butyl N-[(4S)-5-methoxy-4-[[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]pentyl]carbamate has a molecular weight of 445.53 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S)-5-methoxy-4-[[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]pentyl]carbamate is sourced from PubChem (CID 100705528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).