tert-butyl N-[4-[2-(pyrrolidin-3-ylamino)ethoxy]cyclohexyl]carbamate

C17H33N3O3 — CID 107252441

IUPACtert-butyl N-[4-[2-(pyrrolidin-3-ylamino)ethoxy]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(OCCNC2CCNC2)CC1
InChIInChI=1S/C17H33N3O3/c1-17(2,3)23-16(21)20-13-4-6-15(7-5-13)22-11-10-19-14-8-9-18-12-14/h13-15,18-19H,4-12H2,1-3H3,(H,20,21)
InChIKeyRWPVDCNDHMJQLS-UHFFFAOYSA-N
MW327.47 g/mol
LogP1.79
Rot. Bonds6

About tert-butyl N-[4-[2-(pyrrolidin-3-ylamino)ethoxy]cyclohexyl]carbamate

tert-butyl N-[4-[2-(pyrrolidin-3-ylamino)ethoxy]cyclohexyl]carbamate (PubChem CID 107252441) has the molecular formula C17H33N3O3 and a molecular weight of 327.47 g/mol. Its IUPAC name is tert-butyl N-[4-[2-(pyrrolidin-3-ylamino)ethoxy]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-(pyrrolidin-3-ylamino)ethoxy]cyclohexyl]carbamate
PubChem CID107252441
Molecular FormulaC17H33N3O3
Molecular Weight327.47 g/mol
Exact Mass327.25
IUPAC Nametert-butyl N-[4-[2-(pyrrolidin-3-ylamino)ethoxy]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(OCCNC2CCNC2)CC1
InChIInChI=1S/C17H33N3O3/c1-17(2,3)23-16(21)20-13-4-6-15(7-5-13)22-11-10-19-14-8-9-18-12-14/h13-15,18-19H,4-12H2,1-3H3,(H,20,21)
InChIKeyRWPVDCNDHMJQLS-UHFFFAOYSA-N
XLogP1.79
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 51.79
H-Bond Donors ≤ 53
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-[4-[3-(azetidin-3-ylamino)propoxy]cyclohexyl]carbamate
CID 107252500
tert-butyl N-[4-(2-aminoethoxy)cyclohexyl]carbamate
CID 66563857
tert-butyl N-[3-(2-cyclohexyloxyethylamino)cyclobutyl]carbamate
CID 103759643
3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypropanoic acid
CID 169159895
tert-butyl N-piperidin-4-ylcarbamate;formic acid
CID 22990009
tert-butyl N-[4-[2-(pyrrolidin-3-ylamino)ethoxy]phenyl]carbamate
CID 107243418
tert-butyl N-[(3S)-azepan-3-yl]carbamate;tert-butyl N-[(3R)-azepan-3-yl]carbamate;tert-butyl N-[(4S)-azepan-4-yl]carbamate;tert-butyl N-[(4R)-azepan-4-yl]carbamate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;3-methylazetidine
CID 157216314
tert-butyl N-[4-(piperidin-3-ylmethylamino)cyclohexyl]carbamate
CID 107241698
tert-butyl N-[4-(hexylamino)cyclohexyl]carbamate
CID 79113104
tert-butyl N-[4-(heptylamino)cyclohexyl]carbamate
CID 103947988
tert-butyl N-[(3S)-azepan-3-yl]carbamate;oxalic acid
CID 154705936
tert-butyl N-methyl-N-[2-(pyrrolidin-3-ylamino)ethyl]carbamate
CID 107245215

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-(pyrrolidin-3-ylamino)ethoxy]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-(pyrrolidin-3-ylamino)ethoxy]cyclohexyl]carbamate (CID 107252441) is tert-butyl N-[4-[2-(pyrrolidin-3-ylamino)ethoxy]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-(pyrrolidin-3-ylamino)ethoxy]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-(pyrrolidin-3-ylamino)ethoxy]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(OCCNC2CCNC2)CC1.
What is the InChIKey of tert-butyl N-[4-[2-(pyrrolidin-3-ylamino)ethoxy]cyclohexyl]carbamate?
The InChIKey is RWPVDCNDHMJQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O3/c1-17(2,3)23-16(21)20-13-4-6-15(7-5-13)22-11-10-19-14-8-9-18-12-14/h13-15,18-19H,4-12H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl N-[4-[2-(pyrrolidin-3-ylamino)ethoxy]cyclohexyl]carbamate?
tert-butyl N-[4-[2-(pyrrolidin-3-ylamino)ethoxy]cyclohexyl]carbamate has a molecular weight of 327.47 g/mol, XLogP of 1.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-(pyrrolidin-3-ylamino)ethoxy]cyclohexyl]carbamate is sourced from PubChem (CID 107252441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).