tert-butyl N-(3-hydroxycyclobutyl)carbamate;tert-butyl N-(3-pyrimidin-2-yloxycyclobutyl)carbamate;3-pyrimidin-2-yloxycyclobutan-1-amine

C30H47N7O7 — CID 159693420

IUPACtert-butyl N-(3-hydroxycyclobutyl)carbamate;tert-butyl N-(3-pyrimidin-2-yloxycyclobutyl)carbamate;3-pyrimidin-2-yloxycyclobutan-1-amine
SMILESCC(C)(C)OC(=O)NC1CC(O)C1.CC(C)(C)OC(=O)NC1CC(Oc2ncccn2)C1.NC1CC(Oc2ncccn2)C1
InChIInChI=1S/C13H19N3O3.C9H17NO3.C8H11N3O/c1-13(2,3)19-12(17)16-9-7-10(8-9)18-11-14-5-4-6-15-11;1-9(2,3)13-8(12)10-6-4-7(11)5-6;9-6-4-7(5-6)12-8-10-2-1-3-11-8/h4-6,9-10H,7-8H2,1-3H3,(H,16,17);6-7,11H,4-5H2,1-3H3,(H,10,12);1-3,6-7H,4-5,9H2
InChIKeyMWRWJNOEVPQCEF-UHFFFAOYSA-N
MW617.75 g/mol
LogP3.29
Rot. Bonds6

About tert-butyl N-(3-hydroxycyclobutyl)carbamate;tert-butyl N-(3-pyrimidin-2-yloxycyclobutyl)carbamate;3-pyrimidin-2-yloxycyclobutan-1-amine

tert-butyl N-(3-hydroxycyclobutyl)carbamate;tert-butyl N-(3-pyrimidin-2-yloxycyclobutyl)carbamate;3-pyrimidin-2-yloxycyclobutan-1-amine (PubChem CID 159693420) has the molecular formula C30H47N7O7 and a molecular weight of 617.75 g/mol. Its IUPAC name is tert-butyl N-(3-hydroxycyclobutyl)carbamate;tert-butyl N-(3-pyrimidin-2-yloxycyclobutyl)carbamate;3-pyrimidin-2-yloxycyclobutan-1-amine.

Molecular Properties

Compound Nametert-butyl N-(3-hydroxycyclobutyl)carbamate;tert-butyl N-(3-pyrimidin-2-yloxycyclobutyl)carbamate;3-pyrimidin-2-yloxycyclobutan-1-amine
PubChem CID159693420
Molecular FormulaC30H47N7O7
Molecular Weight617.75 g/mol
Exact Mass617.35
IUPAC Nametert-butyl N-(3-hydroxycyclobutyl)carbamate;tert-butyl N-(3-pyrimidin-2-yloxycyclobutyl)carbamate;3-pyrimidin-2-yloxycyclobutan-1-amine
SMILESCC(C)(C)OC(=O)NC1CC(O)C1.CC(C)(C)OC(=O)NC1CC(Oc2ncccn2)C1.NC1CC(Oc2ncccn2)C1
InChIInChI=1S/C13H19N3O3.C9H17NO3.C8H11N3O/c1-13(2,3)19-12(17)16-9-7-10(8-9)18-11-14-5-4-6-15-11;1-9(2,3)13-8(12)10-6-4-7(11)5-6;9-6-4-7(5-6)12-8-10-2-1-3-11-8/h4-6,9-10H,7-8H2,1-3H3,(H,16,17);6-7,11H,4-5H2,1-3H3,(H,10,12);1-3,6-7H,4-5,9H2
InChIKeyMWRWJNOEVPQCEF-UHFFFAOYSA-N
XLogP3.29
TPSA192.93 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.75
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxypyridine-2-carboxylic acid
CID 175849779
5-(bromomethyl)-1,2,3-trifluorobenzene;tert-butyl N-(3-hydroxycyclobutyl)carbamate;tert-butyl N-[3-[(3,4,5-trifluorophenyl)methoxy]cyclobutyl]carbamate;3-[(3,4,5-trifluorophenyl)methoxy]cyclobutan-1-amine
CID 159466166
tert-butyl N-[3-[(2-chloro-3-pyridinyl)amino]cyclobutyl]carbamate
CID 80559539
tert-butyl N-[3-[(5-fluoro-2-pyridinyl)oxy]cyclobutyl]carbamate
CID 175870913
tert-butyl N-[3-[(3-bromo-6-chloro-2-pyridinyl)oxy]cyclobutyl]carbamate
CID 58548593
tert-butyl N-[(1S,3R)-3-(pyrimidin-2-ylamino)cyclohexyl]carbamate
CID 99620412
tert-butyl N-[3-[4-[2-[4-[4-(2-hydroxypropan-2-yl)pyrimidin-2-yl]oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate
CID 167437354
tert-butyl N-[(1R,3S,5S)-3-hydroxy-5-(trifluoromethyl)cyclohexyl]carbamate
CID 129413231
tert-butyl N-[(1S,3S)-3-hydroxycyclopentyl]carbamate;tert-butyl N-[(1R,3R)-3-hydroxycyclopentyl]carbamate
CID 86222893
tert-butyl N-(3,6-dihydroxycyclohept-4-en-1-yl)carbamate
CID 15768172
tert-butyl N-[(1R)-3-aminocyclohexyl]carbamate
CID 148734897
tert-butyl N-[3-(1H-1,2,4-triazol-5-yl)cyclobutyl]carbamate
CID 122431420

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-hydroxycyclobutyl)carbamate;tert-butyl N-(3-pyrimidin-2-yloxycyclobutyl)carbamate;3-pyrimidin-2-yloxycyclobutan-1-amine?
The IUPAC name of tert-butyl N-(3-hydroxycyclobutyl)carbamate;tert-butyl N-(3-pyrimidin-2-yloxycyclobutyl)carbamate;3-pyrimidin-2-yloxycyclobutan-1-amine (CID 159693420) is tert-butyl N-(3-hydroxycyclobutyl)carbamate;tert-butyl N-(3-pyrimidin-2-yloxycyclobutyl)carbamate;3-pyrimidin-2-yloxycyclobutan-1-amine.
What is the SMILES notation for tert-butyl N-(3-hydroxycyclobutyl)carbamate;tert-butyl N-(3-pyrimidin-2-yloxycyclobutyl)carbamate;3-pyrimidin-2-yloxycyclobutan-1-amine?
The canonical SMILES for tert-butyl N-(3-hydroxycyclobutyl)carbamate;tert-butyl N-(3-pyrimidin-2-yloxycyclobutyl)carbamate;3-pyrimidin-2-yloxycyclobutan-1-amine is CC(C)(C)OC(=O)NC1CC(O)C1.CC(C)(C)OC(=O)NC1CC(Oc2ncccn2)C1.NC1CC(Oc2ncccn2)C1.
What is the InChIKey of tert-butyl N-(3-hydroxycyclobutyl)carbamate;tert-butyl N-(3-pyrimidin-2-yloxycyclobutyl)carbamate;3-pyrimidin-2-yloxycyclobutan-1-amine?
The InChIKey is MWRWJNOEVPQCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3.C9H17NO3.C8H11N3O/c1-13(2,3)19-12(17)16-9-7-10(8-9)18-11-14-5-4-6-15-11;1-9(2,3)13-8(12)10-6-4-7(11)5-6;9-6-4-7(5-6)12-8-10-2-1-3-11-8/h4-6,9-10H,7-8H2,1-3H3,(H,16,17);6-7,11H,4-5H2,1-3H3,(H,10,12);1-3,6-7H,4-5,9H2.
What are the key properties of tert-butyl N-(3-hydroxycyclobutyl)carbamate;tert-butyl N-(3-pyrimidin-2-yloxycyclobutyl)carbamate;3-pyrimidin-2-yloxycyclobutan-1-amine?
tert-butyl N-(3-hydroxycyclobutyl)carbamate;tert-butyl N-(3-pyrimidin-2-yloxycyclobutyl)carbamate;3-pyrimidin-2-yloxycyclobutan-1-amine has a molecular weight of 617.75 g/mol, XLogP of 3.29, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-hydroxycyclobutyl)carbamate;tert-butyl N-(3-pyrimidin-2-yloxycyclobutyl)carbamate;3-pyrimidin-2-yloxycyclobutan-1-amine is sourced from PubChem (CID 159693420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).