tert-butyl N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]carbamate

C16H30F3N5O2 — CID 111884329

IUPACtert-butyl N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]carbamate
SMILESCCN/C(=N\CCNC(=O)OC(C)(C)C)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C16H30F3N5O2/c1-5-20-13(21-7-8-22-14(25)26-15(2,3)4)23-12-6-9-24(10-12)11-16(17,18)19/h12H,5-11H2,1-4H3,(H,22,25)(H2,20,21,23)
InChIKeyHXNOSJFCJULESG-UHFFFAOYSA-N
MW381.44 g/mol
LogP1.70
Rot. Bonds6

About tert-butyl N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]carbamate

tert-butyl N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]carbamate (PubChem CID 111884329) has the molecular formula C16H30F3N5O2 and a molecular weight of 381.44 g/mol. Its IUPAC name is tert-butyl N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]carbamate
PubChem CID111884329
Molecular FormulaC16H30F3N5O2
Molecular Weight381.44 g/mol
Exact Mass381.24
IUPAC Nametert-butyl N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]carbamate
SMILESCCN/C(=N\CCNC(=O)OC(C)(C)C)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C16H30F3N5O2/c1-5-20-13(21-7-8-22-14(25)26-15(2,3)4)23-12-6-9-24(10-12)11-16(17,18)19/h12H,5-11H2,1-4H3,(H,22,25)(H2,20,21,23)
InChIKeyHXNOSJFCJULESG-UHFFFAOYSA-N
XLogP1.70
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(1-carbamimidoylpyrrolidin-3-yl)carbamate
CID 56698928
tert-Butyl 2-(trifluoromethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazole-5(1H)-carboxylate
CID 86635440
tert-butyl N-[(2S)-1-[[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-pyrrolidin-1-ium-1-ylidenemethyl]amino]propan-2-yl]carbamate
CID 135014457
tert-butyl 3-(2,2-difluoroethylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 75495058
tert-butyl N-[1-[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 75514079
tert-butyl (8aR)-3-(2,2-difluoroethylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 97787869
tert-butyl (8aS)-3-(2,2-difluoroethylamino)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 97787870
tert-butyl N-[(3R)-1-[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 97790616
tert-butyl N-[(3S)-1-[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 97790617
tert-butyl N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]carbamate;hydroiodide
CID 109376312
tert-butyl N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]carbamate
CID 109376313
tert-butyl N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 109376588

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]carbamate (CID 111884329) is tert-butyl N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]carbamate is CCN/C(=N\CCNC(=O)OC(C)(C)C)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of tert-butyl N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]carbamate?
The InChIKey is HXNOSJFCJULESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F3N5O2/c1-5-20-13(21-7-8-22-14(25)26-15(2,3)4)23-12-6-9-24(10-12)11-16(17,18)19/h12H,5-11H2,1-4H3,(H,22,25)(H2,20,21,23).
What are the key properties of tert-butyl N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]carbamate?
tert-butyl N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]carbamate has a molecular weight of 381.44 g/mol, XLogP of 1.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]carbamate is sourced from PubChem (CID 111884329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).