tert-butyl N-[4-amino-3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]butyl]carbamate

C16H34N4O2 — CID 102730006

IUPACtert-butyl N-[4-amino-3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]butyl]carbamate
SMILESCN(C)CC1CCCN1C(CN)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H34N4O2/c1-16(2,3)22-15(21)18-9-8-13(11-17)20-10-6-7-14(20)12-19(4)5/h13-14H,6-12,17H2,1-5H3,(H,18,21)
InChIKeyROBXEHNEPVVTHU-UHFFFAOYSA-N
MW314.47 g/mol
LogP1.25
Rot. Bonds7

About tert-butyl N-[4-amino-3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]butyl]carbamate

tert-butyl N-[4-amino-3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]butyl]carbamate (PubChem CID 102730006) has the molecular formula C16H34N4O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is tert-butyl N-[4-amino-3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]butyl]carbamate
PubChem CID102730006
Molecular FormulaC16H34N4O2
Molecular Weight314.47 g/mol
Exact Mass314.27
IUPAC Nametert-butyl N-[4-amino-3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]butyl]carbamate
SMILESCN(C)CC1CCCN1C(CN)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H34N4O2/c1-16(2,3)22-15(21)18-9-8-13(11-17)20-10-6-7-14(20)12-19(4)5/h13-14H,6-12,17H2,1-5H3,(H,18,21)
InChIKeyROBXEHNEPVVTHU-UHFFFAOYSA-N
XLogP1.25
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl N-(4-amino-3-piperidin-1-ylbutyl)carbamate
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tert-butyl N-[4-amino-3-[3-(diethylamino)pyrrolidin-1-yl]butyl]carbamate
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tert-butyl N-[4-amino-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butyl]carbamate
CID 102730293
tert-butyl N-[4-amino-3-[methyl-(1-methylpiperidin-3-yl)amino]butyl]carbamate
CID 102729991
tert-butyl N-[4-amino-3-(2,3,5-trimethylpiperidin-1-yl)butyl]carbamate
CID 102730533
tert-butyl N-[4-amino-3-(4-cyclopropylpiperazin-1-yl)butyl]carbamate
CID 102729770
tert-butyl N-[4-amino-3-(3-methylsulfonylthiomorpholin-4-yl)butyl]carbamate
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tert-butyl N-[4-amino-3-(cyclopentylamino)butyl]carbamate
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tert-butyl N-[3-amino-2-(azocan-1-yl)propyl]carbamate
CID 102729511
tert-butyl N-[3-amino-2-(3-propan-2-ylpyrrolidin-1-yl)propyl]carbamate
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tert-butyl N-[4-amino-3-[cyclobutylmethyl(ethyl)amino]butyl]carbamate
CID 107397726

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]butyl]carbamate (CID 102730006) is tert-butyl N-[4-amino-3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]butyl]carbamate is CN(C)CC1CCCN1C(CN)CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-amino-3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]butyl]carbamate?
The InChIKey is ROBXEHNEPVVTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O2/c1-16(2,3)22-15(21)18-9-8-13(11-17)20-10-6-7-14(20)12-19(4)5/h13-14H,6-12,17H2,1-5H3,(H,18,21).
What are the key properties of tert-butyl N-[4-amino-3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]butyl]carbamate?
tert-butyl N-[4-amino-3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]butyl]carbamate has a molecular weight of 314.47 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-amino-3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]butyl]carbamate is sourced from PubChem (CID 102730006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).