tert-butyl N-[(1S,3S)-3-[[5-(oxetan-2-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate

C17H26N4O3 — CID 178129219

IUPACtert-butyl N-[(1S,3S)-3-[[5-(oxetan-2-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@H](Nc2ncc(C3CCO3)cn2)C1
InChIInChI=1S/C17H26N4O3/c1-17(2,3)24-16(22)21-13-5-4-12(8-13)20-15-18-9-11(10-19-15)14-6-7-23-14/h9-10,12-14H,4-8H2,1-3H3,(H,21,22)(H,18,19,20)/t12-,13-,14?/m0/s1
InChIKeyHJSWTXVJWOVDKU-RFHHWMCGSA-N
MW334.42 g/mol
LogP2.80
Rot. Bonds4

About tert-butyl N-[(1S,3S)-3-[[5-(oxetan-2-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate

tert-butyl N-[(1S,3S)-3-[[5-(oxetan-2-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate (PubChem CID 178129219) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is tert-butyl N-[(1S,3S)-3-[[5-(oxetan-2-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,3S)-3-[[5-(oxetan-2-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate
PubChem CID178129219
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Nametert-butyl N-[(1S,3S)-3-[[5-(oxetan-2-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@H](Nc2ncc(C3CCO3)cn2)C1
InChIInChI=1S/C17H26N4O3/c1-17(2,3)24-16(22)21-13-5-4-12(8-13)20-15-18-9-11(10-19-15)14-6-7-23-14/h9-10,12-14H,4-8H2,1-3H3,(H,21,22)(H,18,19,20)/t12-,13-,14?/m0/s1
InChIKeyHJSWTXVJWOVDKU-RFHHWMCGSA-N
XLogP2.80
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(1S,3S)-3-[(5-iodopyrimidin-2-yl)amino]cyclopentyl]carbamate
CID 171767267
tert-butyl N-[(1S,3R)-3-(pyrimidin-2-ylamino)cyclohexyl]carbamate
CID 99620412
tert-butyl N-[(3S)-3-[(6-bromo-1,2,4-triazin-3-yl)amino]cyclopentyl]carbamate
CID 171746136
tert-butyl N-[4-[(5-ethenylpyrimidin-2-yl)amino]cyclohexyl]carbamate
CID 146882600
tert-butyl N-[(1S,3S)-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)amino]cyclopentyl]carbamate
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tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
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tert-butyl N-(2-methyloxan-4-yl)carbamate
CID 103887643
tert-butyl N-[3-[[5-chloro-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate
CID 123379908
tert-butyl N-[(1S,3S)-3-hydroxycyclopentyl]carbamate;tert-butyl N-[(1R,3R)-3-hydroxycyclopentyl]carbamate
CID 86222893
tert-butyl N-[(1S,3S)-3-[(5-chloro-4-pyrazolo[1,5-a]pyrimidin-5-ylpyrimidin-2-yl)amino]cyclopentyl]carbamate
CID 169291391
tert-butyl N-[3-(cyclobutylamino)cyclopentyl]carbamate
CID 79461260
tert-butyl N-[(1R,3S)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclopentyl]carbamate;cis-(1R,3S)-3-N-(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)cyclopentane-1,3-diamine;hydrochloride
CID 160585525

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3S)-3-[[5-(oxetan-2-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,3S)-3-[[5-(oxetan-2-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate (CID 178129219) is tert-butyl N-[(1S,3S)-3-[[5-(oxetan-2-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,3S)-3-[[5-(oxetan-2-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,3S)-3-[[5-(oxetan-2-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate is CC(C)(C)OC(=O)N[C@H]1CC[C@H](Nc2ncc(C3CCO3)cn2)C1.
What is the InChIKey of tert-butyl N-[(1S,3S)-3-[[5-(oxetan-2-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate?
The InChIKey is HJSWTXVJWOVDKU-RFHHWMCGSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-17(2,3)24-16(22)21-13-5-4-12(8-13)20-15-18-9-11(10-19-15)14-6-7-23-14/h9-10,12-14H,4-8H2,1-3H3,(H,21,22)(H,18,19,20)/t12-,13-,14?/m0/s1.
What are the key properties of tert-butyl N-[(1S,3S)-3-[[5-(oxetan-2-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate?
tert-butyl N-[(1S,3S)-3-[[5-(oxetan-2-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate has a molecular weight of 334.42 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,3S)-3-[[5-(oxetan-2-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate is sourced from PubChem (CID 178129219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).