tert-butyl N-[2-[[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoylamino]ethyl]-N-methylcarbamate

C16H29N5O3 — CID 95573082

IUPACtert-butyl N-[2-[[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoylamino]ethyl]-N-methylcarbamate
SMILESCc1nn(C)cc1[C@H](C)NC(=O)NCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H29N5O3/c1-11(13-10-21(7)19-12(13)2)18-14(22)17-8-9-20(6)15(23)24-16(3,4)5/h10-11H,8-9H2,1-7H3,(H2,17,18,22)/t11-/m0/s1
InChIKeyFOGDXJRTEKFLHN-NSHDSACASA-N
MW339.44 g/mol
LogP1.96
Rot. Bonds5

About tert-butyl N-[2-[[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoylamino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoylamino]ethyl]-N-methylcarbamate (PubChem CID 95573082) has the molecular formula C16H29N5O3 and a molecular weight of 339.44 g/mol. Its IUPAC name is tert-butyl N-[2-[[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoylamino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoylamino]ethyl]-N-methylcarbamate
PubChem CID95573082
Molecular FormulaC16H29N5O3
Molecular Weight339.44 g/mol
Exact Mass339.23
IUPAC Nametert-butyl N-[2-[[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoylamino]ethyl]-N-methylcarbamate
SMILESCc1nn(C)cc1[C@H](C)NC(=O)NCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H29N5O3/c1-11(13-10-21(7)19-12(13)2)18-14(22)17-8-9-20(6)15(23)24-16(3,4)5/h10-11H,8-9H2,1-7H3,(H2,17,18,22)/t11-/m0/s1
InChIKeyFOGDXJRTEKFLHN-NSHDSACASA-N
XLogP1.96
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]ethyl]-N-methylcarbamate
CID 103780582
tert-butyl N-methyl-N-[2-(1-pyridin-3-ylethylcarbamoylamino)ethyl]carbamate
CID 56827108
tert-butyl N-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]carbamate
CID 107236845
1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[(2-prop-2-enoxyphenyl)methyl]urea
CID 56787676
tert-butyl N-methyl-N-[2-(methylaminocarbamoylamino)ethyl]carbamate
CID 142912677
(3S)-3-(1,3-dimethylpyrazol-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 83089458
tert-butyl N-methyl-N-[2-[1-(1-methylimidazol-2-yl)ethylamino]ethyl]carbamate
CID 103913871
1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[2-methyl-2-(6-oxopiperidin-2-yl)propyl]urea
CID 167944036
1-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]urea
CID 164640436
4-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 122010224
tert-butyl N-methyl-N-[2-(1-pyridin-4-ylethylamino)ethyl]carbamate
CID 103882830
tert-butyl N-[2-[1-(furan-3-yl)ethylamino]ethyl]-N-methylcarbamate
CID 103780651

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoylamino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoylamino]ethyl]-N-methylcarbamate (CID 95573082) is tert-butyl N-[2-[[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoylamino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoylamino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoylamino]ethyl]-N-methylcarbamate is Cc1nn(C)cc1[C@H](C)NC(=O)NCCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoylamino]ethyl]-N-methylcarbamate?
The InChIKey is FOGDXJRTEKFLHN-NSHDSACASA-N. The full InChI is InChI=1S/C16H29N5O3/c1-11(13-10-21(7)19-12(13)2)18-14(22)17-8-9-20(6)15(23)24-16(3,4)5/h10-11H,8-9H2,1-7H3,(H2,17,18,22)/t11-/m0/s1.
What are the key properties of tert-butyl N-[2-[[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoylamino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoylamino]ethyl]-N-methylcarbamate has a molecular weight of 339.44 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 95573082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).