tert-butyl N-[(3R)-1-[4-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidin-3-yl]-N-methylcarbamate

C17H26N4O3 — CID 173094586

IUPACtert-butyl N-[(3R)-1-[4-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CCN(c2ccc(C(N)=NO)cc2)C1
InChIInChI=1S/C17H26N4O3/c1-17(2,3)24-16(22)20(4)14-9-10-21(11-14)13-7-5-12(6-8-13)15(18)19-23/h5-8,14,23H,9-11H2,1-4H3,(H2,18,19)/t14-/m1/s1
InChIKeyPTVDATUEIZIAOX-CQSZACIVSA-N
MW334.42 g/mol
LogP2.23
Rot. Bonds3

About tert-butyl N-[(3R)-1-[4-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidin-3-yl]-N-methylcarbamate

tert-butyl N-[(3R)-1-[4-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 173094586) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[4-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[4-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID173094586
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Nametert-butyl N-[(3R)-1-[4-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CCN(c2ccc(C(N)=NO)cc2)C1
InChIInChI=1S/C17H26N4O3/c1-17(2,3)24-16(22)20(4)14-9-10-21(11-14)13-7-5-12(6-8-13)15(18)19-23/h5-8,14,23H,9-11H2,1-4H3,(H2,18,19)/t14-/m1/s1
InChIKeyPTVDATUEIZIAOX-CQSZACIVSA-N
XLogP2.23
TPSA91.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[(3R)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pyrrolidin-3-yl]methyl]carbamate
CID 87734647
tert-butyl 4-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 139714818
6-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]pyridazine-3-carboxylic acid
CID 175506304
N'-hydroxy-4-(3-hydroxypyrrolidin-1-yl)benzenecarboximidamide
CID 76981328
N'-hydroxy-4-(4-hydroxypiperidin-1-yl)benzenecarboximidamide
CID 43188193
tert-butyl 3-[4-(N'-hydroxycarbamimidoyl)-N-[4-(N'-hydroxycarbamimidoyl)phenyl]anilino]azetidine-1-carboxylate
CID 163862588
tert-butyl N-[(3R)-1-(5-iodo-2-pyridinyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 59704510
tert-butyl N-[1-(4-amino-2-chloro-3-fluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 154070224
tert-butyl N-methyl-N-[1-(6-methylpyridazin-3-yl)azetidin-3-yl]carbamate
CID 146078134
tert-butyl N-(1-benzoylpyrrolidin-3-yl)-N-methylcarbamate
CID 71862110
tert-butyl N-[1-[4-[(4-butoxybenzoyl)amino]-3-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58867219
tert-butyl N-methyl-N-[(3R)-1-(7-oxo-8H-1,8-naphthyridin-3-yl)pyrrolidin-3-yl]carbamate
CID 168978264

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[4-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[4-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidin-3-yl]-N-methylcarbamate (CID 173094586) is tert-butyl N-[(3R)-1-[4-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[4-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[4-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@@H]1CCN(c2ccc(C(N)=NO)cc2)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-[4-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is PTVDATUEIZIAOX-CQSZACIVSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-17(2,3)24-16(22)20(4)14-9-10-21(11-14)13-7-5-12(6-8-13)15(18)19-23/h5-8,14,23H,9-11H2,1-4H3,(H2,18,19)/t14-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[4-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidin-3-yl]-N-methylcarbamate?
tert-butyl N-[(3R)-1-[4-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 334.42 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[4-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 173094586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).